N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 714009
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C22H19N5O/c28-22(26-21-14-24-20-7-3-4-12-27(20)21)17-13-19(15-8-10-23-11-9-15)25-18-6-2-1-5-16(17)18/h1-2,5-6,8-11,13-14H,3-4,7,12H2,(H,26,28)
• InChIKey: LGYLOXFARNQGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: 2-pyridin-4-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3436675
• LogD (pH = 7.4): 2.998446
• Log P: 3.027322
• 摩尔折射率: 107.1619 cm^3
• 极化性: 42.94997 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3