N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 750160
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18-11-15(14-5-1-2-6-16(14)22-18)19(25)20-9-8-13-12-21-17-7-3-4-10-23(13)17/h1-7,10-12H,8-9H2,(H,20,25)(H,22,24)
• InChIKey: GHWYQUJANZDJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.370142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27889782
• LogD (pH = 7.4): 0.95993227
• Log P: 0.9957006
• 摩尔折射率: 97.2312 cm^3
• 极化性: 35.428253 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.71
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4