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

• ChemBase编号: 837588
• 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(nc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C16H16N4/c1-10-5-6-11-12(3-2-4-13(11)18-10)16-19-14-7-8-17-9-15(14)20-16/h2-6,17H,7-9H2,1H3,(H,19,20)
• InChIKey: WFPUEZDWLXLZSE-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}-2-methylquinoline
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-2-methylquinoline
• 别名: 2-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: 12.128526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.104642
• LogD (pH = 7.4): 0.70441264
• Log P: 1.5395797
• 摩尔折射率: 88.6505 cm^3
• 极化性: 32.105587 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