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

• ChemBase编号: 426095
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H20N4O2/c1-10-8-11(2)19(3)16(22)14(10)15(21)18-13-9-17-12-6-4-5-7-20(12)13/h8-9H,4-7H2,1-3H3,(H,18,21)
• InChIKey: KAWSNTWCJQHHML-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}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-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: 13.336206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03450917
• LogD (pH = 7.4): 0.668409
• Log P: 0.6966503
• 摩尔折射率: 86.4365 cm^3
• 极化性: 31.411118 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.24
• LOG S: -2.45
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 2