1-methyl-3-{[4-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 602367
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(c2c([nH]cn2)CC1)C(C)C
• Canonical SMILES: CC(C1N(CCc2c1nc[nH]2)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)19-18-16(21-12-22-18)8-9-24(19)11-15-10-14-6-4-5-7-17(14)23(3)20(15)25/h4-7,10,12-13,19H,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: CYNOHJGZIIGVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[4-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-isopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methylquinolin-2-one
• 别名: 3-[(4-isopropyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.99714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73327214
• LogD (pH = 7.4): 2.0298336
• Log P: 2.159657
• 摩尔折射率: 100.0859 cm^3
• 极化性: 38.010498 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.09
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3