N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 423679
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C18H20N4O2/c1-12-10-13(2)21(3)18(24)16(12)17(23)19-8-7-14-11-20-15-6-4-5-9-22(14)15/h4-6,9-11H,7-8H2,1-3H3,(H,19,23)
• InChIKey: PZIBSPFGFAECKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.196924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5361166
• LogD (pH = 7.4): 0.14491817
• Log P: 0.18068607
• 摩尔折射率: 95.0702 cm^3
• 极化性: 34.75003 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.17
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4