2-[3,5-bis(trifluoromethyl)phenyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 515495
• 分子式: C17H15F6N3O2
• 平均质量: 407.3103192
• 单一同位素质量: 407.10684606
• SMILES: c1(c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC
• InChI: InChI=1S/C17H15F6N3O2/c1-3-26(4-2)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/h5-8H,3-4H2,1-2H3,(H,24,25,27)
• InChIKey: RLFPRSXLLDJIHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.777907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1000457
• LogD (pH = 7.4): 5.099872
• Log P: 5.100049
• 摩尔折射率: 100.7442 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: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.58
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6