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

• ChemBase编号: 703218
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)Nc2n3c(nc2)CCCC3)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=C(c1c(C)[nH]c(cc1=O)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H18N4O2/c1-9-7-11(20)14(10(2)17-9)15(21)18-13-8-16-12-5-3-4-6-19(12)13/h7-8H,3-6H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: KGZUTVSWPWPQQM-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}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: 2,6-dimethyl-4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.026351549
• LogD (pH = 7.4): 0.66030484
• Log P: 0.68857545
• 摩尔折射率: 82.648 cm^3
• 极化性: 29.575869 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: 0.48
• LOG S: -1.7
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 2