5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-8-methylquinoline

• ChemBase编号: 741451
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C16H16N4/c1-10-4-5-12(11-3-2-7-18-15(10)11)16-19-13-6-8-17-9-14(13)20-16/h2-5,7,17H,6,8-9H2,1H3,(H,19,20)
• InChIKey: IHMMFTSVYZWWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-8-methylquinoline
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-8-methylquinoline
• 别名: 8-methyl-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.159434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6615609
• LogD (pH = 7.4): 1.0865387
• Log P: 1.921631
• 摩尔折射率: 89.1002 cm^3
• 极化性: 32.106544 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.31
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1