N-ethyl-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

• ChemBase编号: 632972
• 分子式: C14H13F3N4O
• 平均质量: 310.2744296
• 单一同位素质量: 310.10414572
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C14H13F3N4O/c1-2-21(9-14(15,16)17)13(22)11-7-19-12(20-8-11)10-4-3-5-18-6-10/h3-8H,2,9H2,1H3
• InChIKey: IMLNTLODWQSJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.701822
• LogD (pH = 7.4): 1.7100302
• Log P: 1.710136
• 摩尔折射率: 85.047 cm^3
• 极化性: 27.441326 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.56
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5