2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N,N-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 536210
• 分子式: C15H11F6N3O2
• 平均质量: 379.2571592
• 单一同位素质量: 379.07554593
• SMILES: c1(c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C15H11F6N3O2/c1-24(2)13(26)10-6-22-11(23-12(10)25)7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-6H,1-2H3,(H,22,23,25)
• InChIKey: DCMPDKXRHXNDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N,N-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N,N-dimethylpyrimidine-5-carboxamide
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N,N-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4004774
• LogD (pH = 7.4): 4.400306
• Log P: 4.4004807
• 摩尔折射率: 91.247 cm^3
• 极化性: 28.609278 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.47
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4