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

• ChemBase编号: 354808
• 分子式: C17H15F6N3O2
• 平均质量: 407.3103192
• 单一同位素质量: 407.10684606
• SMILES: c1(C(=O)N(C(C)C)C)c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
• InChI: InChI=1S/C17H15F6N3O2/c1-8(2)26(3)15(28)12-7-24-13(25-14(12)27)9-4-10(16(18,19)20)6-11(5-9)17(21,22)23/h4-8H,1-3H3,(H,24,25,27)
• InChIKey: RPXAJGKWYYRERI-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-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-isopropyl-N-methylpyrimidine-5-carboxamide
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-isopropyl-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.160756
• LogD (pH = 7.4): 5.1605825
• Log P: 5.1607594
• 摩尔折射率: 100.4144 cm^3
• 极化性: 32.171474 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.42
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5