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CAS No. : | 634468-96-5 | MDL No. : | MFCD11872512 |
Formula : | C13H20N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JWFIRRWHYFDUCF-UHFFFAOYSA-N |
M.W : | 264.32 | Pubchem ID : | 67325143 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 79.23 |
TPSA : | 58.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.22 cm/s |
Log Po/w (iLOGP) : | 2.62 |
Log Po/w (XLOGP3) : | 0.98 |
Log Po/w (WLOGP) : | 0.77 |
Log Po/w (MLOGP) : | 0.44 |
Log Po/w (SILICOS-IT) : | 0.58 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.07 |
Solubility : | 2.27 mg/ml ; 0.00859 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.8 |
Solubility : | 4.21 mg/ml ; 0.0159 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.34 |
Solubility : | 1.22 mg/ml ; 0.00461 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.59 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58.7% | With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 90℃; for 12 h; | (1) Preparation of tert-butyl 4-(pyrimidin-5-yl)piperazin-1-carboxylate To a 100 mL eggplant-shaped bottle were added 5-bromopyrimidine (3.16 g, 20 mmol), tert-butyl piperazin-1-carboxylate (3.72 g, 20 mmol), 2,2'-bis(diphenylphosphino)-1,1'-binaphthyl (2.49 g, 4 mmol), cesium carbonate (13.0 g, 40 mmol) and tris(dibenzylideneacetone)dipalladium (1.83 g, 2 mmol); and toluene (80 mL) was added. The reaction was carried out at 90°Cunder the protection of nitrogen for 12 h. The mixture was filtrated under suction, the filtrate was concentrated, and the crude product was purified by silica gel column chromatography (dichloromethane: methanol=50:1) to get the title compound (3.1 g, yield: 58.7percent). |
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