6-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 778348
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCc1cnc2n1cccc2C)C
• InChI: InChI=1S/C20H20N6O2/c1-12-5-4-8-26-15(10-22-18(12)26)11-23-19(27)16-13(2)24-20(28)25-17(16)14-6-3-7-21-9-14/h3-10,17H,11H2,1-2H3,(H,23,27)(H2,24,25,28)
• InChIKey: RPXCDNLTWYRQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.555561
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1790442
• LogD (pH = 7.4): -0.39742976
• Log P: -0.35247272
• 摩尔折射率: 105.8879 cm^3
• 极化性: 39.228523 Å^3
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -1.54
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 4