2-({2-amino-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 410595
• 分子式: C13H12F4N4O
• 平均质量: 316.2541928
• 单一同位素质量: 316.0947239
• SMILES: n1c(nc(c2c(C(F)(F)F)cc(cc2)F)cc1NCCO)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C13H12F4N4O/c14-7-1-2-8(9(5-7)13(15,16)17)10-6-11(19-3-4-22)21-12(18)20-10/h1-2,5-6,22H,3-4H2,(H3,18,19,20,21)
• InChIKey: RLMGQNNBDVGGDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.55551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.403464
• LogD (pH = 7.4): 2.2879717
• Log P: 2.3303552
• 摩尔折射率: 75.1226 cm^3
• 极化性: 26.949554 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: 2.53
• LOG S: -3.67
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5