N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 672831
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1cn(C)c(=O)[nH]c1=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H19N5O3/c1-8-10(9(2)17-16-8)5-6-18(3)13(21)11-7-19(4)14(22)15-12(11)20/h7H,5-6H2,1-4H3,(H,16,17)(H,15,20,22)
• InChIKey: RFJQHJKGVKWFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.976213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7592488
• LogD (pH = 7.4): -0.7669969
• Log P: -0.7557125
• 摩尔折射率: 81.3521 cm^3
• 极化性: 29.983187 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -1.08
• LOG S: -1.81
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4