2-({6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 337434
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: C(c1cc(c2cc(ncn2)NCCO)ccc1)(F)(F)F
• Canonical SMILES: OCCNc1ncnc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)10-3-1-2-9(6-10)11-7-12(17-4-5-20)19-8-18-11/h1-3,6-8,20H,4-5H2,(H,17,18,19)
• InChIKey: NNADJSIZIPITJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2587233
• LogD (pH = 7.4): 2.3367004
• Log P: 2.3377934
• 摩尔折射率: 70.2598 cm^3
• 极化性: 25.962502 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 2.73
• LOG S: -3.6
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4