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

• ChemBase编号: 542057
• 分子式: C18H15F6N3O2
• 平均质量: 419.3210192
• 单一同位素质量: 419.10684606
• SMILES: c1(C(=O)N(CC(=C)C)C)c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O
• Canonical SMILES: CC(=C)CN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C18H15F6N3O2/c1-9(2)8-27(3)16(29)13-7-25-14(26-15(13)28)10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7H,1,8H2,2-3H3,(H,25,26,28)
• InChIKey: IVWDGFBNXWLRGK-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-(2-methylprop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(2-methylprop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(2-methylprop-2-en-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7766285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3660126
• LogD (pH = 7.4): 5.3658385
• Log P: 5.366016
• 摩尔折射率: 104.6917 cm^3
• 极化性: 33.7034 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.94
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6