2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase编号: 759421
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: n1c(nc(cc1NCC(c1c(C(F)(F)F)cccc1)O)C)N
• Canonical SMILES: Cc1cc(NCC(c2ccccc2C(F)(F)F)O)nc(n1)N
• InChI: InChI=1S/C14H15F3N4O/c1-8-6-12(21-13(18)20-8)19-7-11(22)9-4-2-3-5-10(9)14(15,16)17/h2-6,11,22H,7H2,1H3,(H3,18,19,20,21)
• InChIKey: HQSXFVBGXFOSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol
• 别名: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.898971
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.21096134
• LogD (pH = 7.4): 1.2914032
• Log P: 2.070188
• 摩尔折射率: 79.0163 cm^3
• 极化性: 27.629818 Å^3
• 极化表面积: 84.06 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: 3
• 质子供体: 3
• Log P: 2.65
• LOG S: -2.91
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5