{4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl}methanol

• ChemBase编号: 760205
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1ccc(cc1)CO)N(C)C
• Canonical SMILES: OCc1ccc(cc1)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C14H14F3N3O/c1-20(2)13-18-11(7-12(19-13)14(15,16)17)10-5-3-9(8-21)4-6-10/h3-7,21H,8H2,1-2H3
• InChIKey: ZRVQULDURWORIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.940358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3658037
• LogD (pH = 7.4): 3.3659878
• Log P: 3.3659902
• 摩尔折射率: 74.2787 cm^3
• 极化性: 27.785566 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.58
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3