2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(prop-2-yn-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 452559
• 分子式: C17H11F6N3O2
• 平均质量: 403.2785592
• 单一同位素质量: 403.07554593
• SMILES: c1(c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O)C(=O)N(CC#C)C
• Canonical SMILES: C#CCN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C17H11F6N3O2/c1-3-4-26(2)15(28)12-8-24-13(25-14(12)27)9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h1,5-8H,4H2,2H3,(H,24,25,27)
• InChIKey: ISDBERHJOBRQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(prop-2-yn-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(prop-2-yn-1-yl)pyrimidine-5-carboxamide
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-prop-2-yn-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.769445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6426697
• LogD (pH = 7.4): 4.642493
• Log P: 4.642673
• 摩尔折射率: 98.8272 cm^3
• 极化性: 31.127184 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 3.31
• LOG S: -4.97
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5