1-methyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 329952
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C15H15N5O3/c1-9-4-3-5-12-17-10(7-20(9)12)6-16-13(21)11-8-19(2)15(23)18-14(11)22/h3-5,7-8H,6H2,1-2H3,(H,16,21)(H,18,22,23)
• InChIKey: BGRSFKCKCJRDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4028382
• LogD (pH = 7.4): -0.8627227
• Log P: -0.8358285
• 摩尔折射率: 82.7777 cm^3
• 极化性: 30.672485 Å^3
• 极化表面积: 95.81 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: -0.83
• LOG S: -2.09
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 3