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

• ChemBase编号: 436034
• 分子式: C16H13F6N3O2
• 平均质量: 393.2837392
• 单一同位素质量: 393.09119599
• SMILES: c1(c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C16H13F6N3O2/c1-3-25(2)14(27)11-7-23-12(24-13(11)26)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-7H,3H2,1-2H3,(H,23,24,26)
• InChIKey: OVYKSTLZZKRQRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7502613
• LogD (pH = 7.4): 4.750089
• Log P: 4.750265
• 摩尔折射率: 95.9956 cm^3
• 极化性: 30.38774 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: 3.46
• LOG S: -5.02
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5