1-methyl-4-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole

• ChemBase编号: 565890
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1cccc2c1ccn2C)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C21H19N5O/c1-25-11-8-14-15(5-4-7-18(14)25)21(27)26-12-9-16-19(24-13-23-16)20(26)17-6-2-3-10-22-17/h2-8,10-11,13,20H,9,12H2,1H3,(H,23,24)
• InChIKey: AXEFIAJNQPYLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-4-[4-(pyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]indole
• 别名: 5-[(1-methyl-1H-indol-4-yl)carbonyl]-4-pyridin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.311947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.688821
• LogD (pH = 7.4): 2.1062949
• Log P: 2.1169467
• 摩尔折射率: 103.0847 cm^3
• 极化性: 40.025898 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.0
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2