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

• ChemBase编号: 839035
• 分子式: C12H13N5O3
• 平均质量: 275.26332
• 单一同位素质量: 275.1018393
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H13N5O3/c18-10-5-7(14-12(20)16-10)11(19)15-9-6-13-8-3-1-2-4-17(8)9/h5-6H,1-4H2,(H,15,19)(H2,14,16,18,20)
• InChIKey: FBIHXHNSUZDILB-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}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: 2,6-dioxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.281625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4633878
• LogD (pH = 7.4): -0.8377151
• Log P: -0.8042292
• 摩尔折射率: 70.5937 cm^3
• 极化性: 25.627798 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.16
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 2