1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 398981
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H15N5O3/c1-8-5-15-9(6-14-8)7-16-12(20)10-4-11(19)18(3)13(21)17(10)2/h4-6H,7H2,1-3H3,(H,16,20)
• InChIKey: ZRKCEZDVFAXANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.33039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8616239
• LogD (pH = 7.4): -1.8616089
• Log P: -1.8616086
• 摩尔折射率: 74.155 cm^3
• 极化性: 27.794987 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.88
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 3