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

• ChemBase编号: 380577
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ncc2c(c1)cccc2
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16N4O/c22-17(14-9-12-5-1-2-6-13(12)10-18-14)20-16-11-19-15-7-3-4-8-21(15)16/h1-2,5-6,9-11H,3-4,7-8H2,(H,20,22)
• InChIKey: DSCLCYNQIOKMLX-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}isoquinoline-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}isoquinoline-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.49655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5569994
• LogD (pH = 7.4): 2.1844823
• Log P: 2.2119186
• 摩尔折射率: 84.5546 cm^3
• 极化性: 32.85442 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2