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

• ChemBase编号: 736717
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H18N4O3/c1-9-11(10(2)21)7-12(15(22)18-9)16(23)19-14-8-17-13-5-3-4-6-20(13)14/h7-8H,3-6H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: VDRSVKUJQPASDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-6-methyl-2-oxo-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: 10.685382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66800207
• LogD (pH = 7.4): -0.034165937
• Log P: -0.0057075983
• 摩尔折射率: 86.8081 cm^3
• 极化性: 31.521702 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.67
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 3