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

• ChemBase编号: 711867
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16N4O2/c22-14-9-13(19-12-6-2-1-5-11(12)14)17(23)20-16-10-18-15-7-3-4-8-21(15)16/h1-2,5-6,9-10H,3-4,7-8H2,(H,19,22)(H,20,23)
• InChIKey: CTAJTXIXQUBXFH-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}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: 4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2987785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3279065
• LogD (pH = 7.4): 1.6203134
• Log P: 1.7510796
• 摩尔折射率: 89.6431 cm^3
• 极化性: 32.01253 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: 2.79
• LOG S: -3.83
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 2