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CAS No. : | 896705-16-1 | MDL No. : | MFCD27225377 |
Formula : | C21H20N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BXYDVWIAGDJBEC-UHFFFAOYSA-N |
M.W : | 360.41 | Pubchem ID : | 3508054 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 106.79 |
TPSA : | 66.71 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.85 cm/s |
Log Po/w (iLOGP) : | 3.37 |
Log Po/w (XLOGP3) : | 2.32 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 2.53 |
Log Po/w (SILICOS-IT) : | 2.49 |
Consensus Log Po/w : | 2.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.7 |
Solubility : | 0.072 mg/ml ; 0.0002 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.36 |
Solubility : | 0.157 mg/ml ; 0.000437 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.63 |
Solubility : | 0.0000835 mg/ml ; 0.000000232 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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% | Stage #1: With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 0.25 h; Stage #2: for 16 h; |
Method A: Synthesis of amide analogues (4). N-[2-(dimethylamino)ethyl]-12- oxo-12H-benzo[g]pyrido[2, l-b]quinazoline-4-carboxamide. To a solution of 12-oxo-12H- benzo[g]pyrido[2, l-b]quinazoline-4-carboxylic acid (50.mg, 0.17 mmol) and TBTU (82.9 mg, 0.26 mmol) in DMF (1 mL) was added DIPEA (90 μ, 0.52 mmol). After the contents were stirred at room temperature for 15 minutes, N,N-dimethylethylenediamine (28.4 μ^, 0.26 mmol) was added, and stirring continued for 16 hours (for convenience). Added reaction mixture to 100 mL cold water with stirring. Collected solid by filtration and dried under vacuum to give N-[2-(dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2, l- b]quinazoline-4-carboxamide (36 mg, 0.10 mmol, 58.0 percent yield) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) δ ppm 11.50 (br. s., 1 H) 9.10 (s, 1 H) 8.91 (d, J=5.81 Hz, 1 H) 8.55 (d, J=5.56 Hz, 1 H) 8.28 - 8.34 (m, 2 H) 8.12 (d, J=8.34 Hz, 1 H) 7.73 (t, J=7.45 Hz, 1 H) 7.61 (t, J=7.33 Hz, 1 H) 7.05 (t, J=7.07 Hz, 1 H) 3.56 (d, J=5.05 Hz, 2 H) 2.59 (t, J=5.94 Hz, 2 H) 2.40 (s, 6 H). 1H NMR (400 MHz, CDC13) δ ppm 1 1.70 (br. s., 1 H) 9.10 (s, 1 H) 8.94 (dd, J=7.33, 1.77 Hz, 1 H) 8.73 (dd, J=6.82, 1.77 Hz, 1 H) 8.29 (s, 1 H) 8.12 (d, J=8.59 Hz, 1 H) 8.00 (d, J=8.34 Hz, 1 H) 7.66 (t, J=7.58 Hz, 1 H) 7.52 - 7.60 (m, 1 H) 6.89 (t, J=7.07 Hz, 1 H) 3.66 - 3.77 (m, 2 H) 2.71 (t, J=6.06 Hz, 2 H) 2.49 (s, 6 H). MS [M+l] = 361. |