4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-methylquinoline

• ChemBase编号: 600135
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: N1(c2c3c(nc(c2)C)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1cc(N2CCc3c(C2)nc[nH]3)c2c(n1)cccc2
• InChI: InChI=1S/C16H16N4/c1-11-8-16(12-4-2-3-5-13(12)19-11)20-7-6-14-15(9-20)18-10-17-14/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
• InChIKey: CQCYHLPQSUGLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-methylquinoline
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-methylquinoline
• 别名: 2-methyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)quinoline

理论计算性质

JChem

• Acid pKa: 13.036521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80621725
• LogD (pH = 7.4): 0.5588098
• Log P: 1.7889776
• 摩尔折射率: 79.3421 cm^3
• 极化性: 30.991978 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 1