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

• ChemBase编号: 410261
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: N#Cc1cc(C(=O)Nc2cnc3n2CCCC3)c([nH]c1=O)C
• InChI: InChI=1S/C15H15N5O2/c1-9-11(6-10(7-16)14(21)18-9)15(22)19-13-8-17-12-4-2-3-5-20(12)13/h6,8H,2-5H2,1H3,(H,18,21)(H,19,22)
• InChIKey: WRZRWKZLWFCVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-2-methyl-6-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.406014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78066707
• LogD (pH = 7.4): -0.40437284
• Log P: -0.31156173
• 摩尔折射率: 82.2363 cm^3
• 极化性: 29.453684 Å^3
• 极化表面积: 99.81 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.94
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 2