5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 648003
• 分子式: C27H26N6O2
• 平均质量: 466.53434
• 单一同位素质量: 466.2117241
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C27H26N6O2/c1-16-4-3-5-20(31-16)14-28-26(34)23-15-30-33(25(23)18-7-8-18)27-29-13-19-9-6-17-10-11-21(35-2)12-22(17)24(19)32-27/h3-5,10-13,15,18H,6-9,14H2,1-2H3,(H,28,34)
• InChIKey: SNEMPBTZCHNIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5837965
• LogD (pH = 7.4): 3.6689463
• Log P: 3.670151
• 摩尔折射率: 133.3808 cm^3
• 极化性: 51.07337 Å^3
• 极化表面积: 94.82 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: 1
• Log P: 3.2
• LOG S: -7.48
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5