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

• ChemBase编号: 547042
• 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)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16N4O/c22-17(14-5-3-4-12-10-18-8-7-13(12)14)20-16-11-19-15-6-1-2-9-21(15)16/h3-5,7-8,10-11H,1-2,6,9H2,(H,20,22)
• InChIKey: UHUZNKUHJHKZRZ-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-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}isoquinoline-5-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.551817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1472293
• LogD (pH = 7.4): 1.7972548
• Log P: 1.8260684
• 摩尔折射率: 84.9266 cm^3
• 极化性: 32.84913 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: 1.55
• LOG S: -2.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2