4-methyl-N-[(2,3,4-trifluorophenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 501298
• 分子式: C13H10F3N3O
• 平均质量: 281.2332096
• 单一同位素质量: 281.07759662
• SMILES: c1(c(c(CNC(=O)c2c(ncnc2)C)ccc1F)F)F
• Canonical SMILES: O=C(c1cncnc1C)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C13H10F3N3O/c1-7-9(5-17-6-19-7)13(20)18-4-8-2-3-10(14)12(16)11(8)15/h2-3,5-6H,4H2,1H3,(H,18,20)
• InChIKey: MJFAZXAXJCRLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-N-(2,3,4-trifluorobenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.104819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.407978
• LogD (pH = 7.4): 1.4079999
• Log P: 1.408001
• 摩尔折射率: 66.5507 cm^3
• 极化性: 23.839796 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.46
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3