1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 378959
• 分子式: C29H26N6O2
• 平均质量: 490.55574
• 单一同位素质量: 490.2117241
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C29H26N6O2/c1-18-25(28(36)34(2)17-21-6-4-8-26-23(21)7-5-13-30-26)16-32-35(18)29-31-15-20-10-9-19-14-22(37-3)11-12-24(19)27(20)33-29/h4-8,11-16H,9-10,17H2,1-3H3
• InChIKey: DYPGYMPONILJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.61445
• LogD (pH = 7.4): 4.63231
• Log P: 4.6325426
• 摩尔折射率: 143.093 cm^3
• 极化性: 55.730305 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.72
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4