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

• ChemBase编号: 712009
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1NC(=O)c2c(C1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H18N4O2/c22-16-12-6-2-1-5-11(12)9-13(19-16)17(23)20-15-10-18-14-7-3-4-8-21(14)15/h1-2,5-6,10,13H,3-4,7-9H2,(H,19,22)(H,20,23)
• InChIKey: ARAUVMKUICUAAW-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}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: 1-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52826524
• LogD (pH = 7.4): 1.1713063
• Log P: 1.2008256
• 摩尔折射率: 86.4917 cm^3
• 极化性: 32.063656 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.57
• LOG S: -1.95
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2