1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 428082
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C26H26N6O2/c1-17-23(25(33)31(2)13-11-20-6-4-5-12-27-20)16-29-32(17)26-28-15-19-8-7-18-9-10-21(34-3)14-22(18)24(19)30-26/h4-6,9-10,12,14-16H,7-8,11,13H2,1-3H3
• InChIKey: QRQBAAPUXQCLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-N-[2-(2-pyridinyl)ethyl]-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): 3.5317185
• LogD (pH = 7.4): 3.5751157
• Log P: 3.5757003
• 摩尔折射率: 131.192 cm^3
• 极化性: 50.040203 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.81
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5