{2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}methanol

• ChemBase编号: 552375
• 分子式: C14H13F3N2O
• 平均质量: 282.2610296
• 单一同位素质量: 282.09799771
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O/c1-8-9(2)18-13(14(15,16)17)19-12(8)11-6-4-3-5-10(11)7-20/h3-6,20H,7H2,1-2H3
• InChIKey: LRMOPBSREUXVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}methanol
• IUPAC传统名: {2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}methanol
• 别名: {2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.085149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6032023
• LogD (pH = 7.4): 3.6032023
• Log P: 3.6032023
• 摩尔折射率: 69.5697 cm^3
• 极化性: 26.480976 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.15
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2