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

• ChemBase编号: 537162
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H18N4O2/c24-18-14(9-10-15(21-18)13-6-2-1-3-7-13)19(25)22-17-12-20-16-8-4-5-11-23(16)17/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,21,24)(H,22,25)
• InChIKey: LBYKDPKUWHRVFA-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}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.605778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66311747
• LogD (pH = 7.4): 1.2969425
• Log P: 1.3254448
• 摩尔折射率: 97.1218 cm^3
• 极化性: 35.53408 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.27
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3