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

• ChemBase编号: 329260
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2c(nccc2)ccc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1cccc2c1cccn2
• InChI: InChI=1S/C15H14N4/c1-3-11(10-4-2-7-17-12(10)5-1)15-18-13-6-8-16-9-14(13)19-15/h1-5,7,16H,6,8-9H2,(H,18,19)
• InChIKey: PGLZSMLTQOUJKL-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}quinoline
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}quinoline
• 别名: 5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.124971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1709262
• LogD (pH = 7.4): 0.57406276
• Log P: 1.4082096
• 摩尔折射率: 84.059 cm^3
• 极化性: 30.34162 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: 0.93
• LOG S: -0.81
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1