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

• ChemBase编号: 770933
• 分子式: C28H28N6O
• 平均质量: 464.56152
• 单一同位素质量: 464.23245955
• SMILES: n1(c(c(C(=O)NC(Cc2nc(ccc2)C)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C28H28N6O/c1-17-6-5-8-22(31-17)14-18(2)32-27(35)24-16-30-34(26(24)20-11-12-20)28-29-15-21-13-10-19-7-3-4-9-23(19)25(21)33-28/h3-9,15-16,18,20H,10-14H2,1-2H3,(H,32,35)
• InChIKey: ABIFTWRMXDKATF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.597164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.295056
• LogD (pH = 7.4): 4.478471
• Log P: 4.48141
• 摩尔折射率: 136.0358 cm^3
• 极化性: 52.249233 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.96
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6