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

• ChemBase编号: 762155
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)Nc1n2c(nc1)CCCC2)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H17N5O3/c1-18-13(21)9(7-16-14(18)22)6-12(20)17-11-8-15-10-4-2-3-5-19(10)11/h7-8H,2-6H2,1H3,(H,16,22)(H,17,20)
• InChIKey: SQADNVBZSZNVLH-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-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.536378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3677245
• LogD (pH = 7.4): -0.71901226
• Log P: -0.6883022
• 摩尔折射率: 78.8086 cm^3
• 极化性: 29.27262 Å^3
• 极化表面积: 96.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.73
• 极化表面积: 101.78 Å^2