1,3-dimethyl-2,6-dioxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 612850
• 分子式: C14H13F3N4O3
• 平均质量: 342.2732296
• 单一同位素质量: 342.09397496
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(C(F)(F)F)c1cnccc1)C
• Canonical SMILES: O=c1cc(C(=O)NC(C(F)(F)F)c2cccnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C14H13F3N4O3/c1-20-9(6-10(22)21(2)13(20)24)12(23)19-11(14(15,16)17)8-4-3-5-18-7-8/h3-7,11H,1-2H3,(H,19,23)
• InChIKey: DVVFGFMHRQYKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.075083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.096910104
• LogD (pH = 7.4): 0.1491858
• Log P: 0.15808508
• 摩尔折射率: 77.3629 cm^3
• 极化性: 28.225904 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.94
• LOG S: -1.2
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4