5,6-dimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 559629
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H18N4O2/c1-10-5-4-6-21-13(8-18-15(10)21)9-19-16(22)14-7-11(2)12(3)20-17(14)23/h4-8H,9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: QVLKSGABZQYSFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35220438
• LogD (pH = 7.4): 0.36630312
• Log P: 0.41047165
• 摩尔折射率: 90.3493 cm^3
• 极化性: 32.83305 Å^3
• 极化表面积: 75.5 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: 0.91
• LOG S: -2.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3