N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 772243
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H17N5O2/c1-9-15-7-10(14(21)17-9)6-13(20)18-12-8-16-11-4-2-3-5-19(11)12/h7-8H,2-6H2,1H3,(H,18,20)(H,15,17,21)
• InChIKey: DDIPMJAIKUYNMT-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-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.229607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.245274
• LogD (pH = 7.4): -0.60183424
• Log P: -0.5657713
• 摩尔折射率: 77.2923 cm^3
• 极化性: 28.735212 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.48
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3