4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenol

• ChemBase编号: 389342
• 分子式: C14H13F3N2O
• 平均质量: 282.2610296
• 单一同位素质量: 282.09799771
• SMILES: c1(nc(cc(n1)C(C)C)c1ccc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H13F3N2O/c1-8(2)11-7-12(9-3-5-10(20)6-4-9)19-13(18-11)14(15,16)17/h3-8,20H,1-2H3
• InChIKey: KPVPURKZAPMYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenol
• IUPAC传统名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]phenol
• 别名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.506701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.770365
• LogD (pH = 7.4): 4.7670383
• Log P: 4.770408
• 摩尔折射率: 68.8949 cm^3
• 极化性: 26.540148 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: 3.03
• LOG S: -3.27
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2