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[ CAS No. 1015845-73-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1015845-73-4
Chemical Structure| 1015845-73-4
Chemical Structure| 1015845-73-4
Structure of 1015845-73-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1015845-73-4 ]

CAS No. :1015845-73-4 MDL No. :MFCD06634630
Formula : C13H17N3 Boiling Point : -
Linear Structure Formula :- InChI Key :SELQUBRQCXVHRE-UHFFFAOYSA-N
M.W : 215.29 Pubchem ID :2989743
Synonyms :

Calculated chemistry of [ 1015845-73-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.31
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.7
TPSA : 54.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0609 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (Ali) : -3.99
Solubility : 0.0221 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00527 mg/ml ; 0.0000245 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 1015845-73-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1015845-73-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1015845-73-4 ]

[ 1015845-73-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 19617-43-7 ]
  • [ 1015845-73-4 ]
  • C18H23N3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 20℃; for 12.0h; General procedure: To a fine suspension of 1 mmol of the corresponding amine in 3 ml of anhydrous DMF was added 1 mmol of ethoxycarbonylisocyanate. After stirring the mixture for 12 h at room temperature, 30 ml of cold water was added. The precipitated product was filtered, washed with cold water and recrystallized from acetonitrile.
  • 2
  • [ 1015845-73-4 ]
  • [ 16182-04-0 ]
  • C18H23N3O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 20℃; for 1.0h; General procedure: To a fine suspension of 1 mmol of the corresponding amine in 3 ml of anhydrous DMF was added 1 mmol of ethoxycarbonylisothiocyanate. After stirring the mixture for 1 h at room temperature, 30 ml of cold water was added. The precipitated product was filtered, washed with cold water and recrystallized from ethanol.
  • 3
  • [ 1015845-73-4 ]
  • [ 1448466-70-3 ]
  • 4
  • [ 1015845-73-4 ]
  • [ 1448466-54-3 ]
  • 5
  • [ 1015845-73-4 ]
  • [ 16182-04-0 ]
  • [ 1448466-70-3 ]
  • 6
  • [ 1015845-73-4 ]
  • N-benzyl-8-(4-(tert-butyl)phenyl)-2-(methylsulfonyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine [ No CAS ]
  • 7
  • [ 1015845-73-4 ]
  • 2-(4-aminopiperidin-1-yl)-N-benzyl-8-(4-(tert-butyl)phenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine [ No CAS ]
  • 8
  • [ 1015845-73-4 ]
  • C32H41N7O2 [ No CAS ]
  • 9
  • [ 1015845-73-4 ]
  • 2-(4-aminopiperidin-1-yl)-N-benzyl-8-(4-(tert-butyl)phenyl)-7-chloropyrazolo[1,5-a][1,3,5]triazin-4-amine [ No CAS ]
  • 10
  • [ 1015845-73-4 ]
  • 8-(4-(tert-butyl)phenyl)-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one [ No CAS ]
  • 11
  • [ 1015845-73-4 ]
  • N-benzyl-8-(4-(tert-butyl)phenyl)-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4-amine [ No CAS ]
  • 12
  • [ 1015845-73-4 ]
  • C16H17ClN4S [ No CAS ]
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