N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 583985
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H17N5O3/c1-9-7-18(14(22)17-13(9)21)8-12(20)16-11-6-15-10-4-2-3-5-19(10)11/h6-7H,2-5,8H2,1H3,(H,16,20)(H,17,21,22)
• InChIKey: LVCODEGBJAUASH-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-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.997957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0086951
• LogD (pH = 7.4): -0.36543325
• Log P: -0.33464584
• 摩尔折射率: 78.6268 cm^3
• 极化性: 29.272554 Å^3
• 极化表面积: 96.33 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: -0.24
• LOG S: -2.52
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 3