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

• ChemBase编号: 330299
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: c1(c2c(OC(F)(F)F)cccc2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c14-13(15,16)21-11-4-2-1-3-9(11)10-7-12(17-5-6-20)19-8-18-10/h1-4,7-8,20H,5-6H2,(H,17,18,19)
• InChIKey: IGNYVJWGKYRHEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8753393
• LogD (pH = 7.4): 2.8908548
• Log P: 2.8910563
• 摩尔折射率: 67.3564 cm^3
• 极化性: 26.727352 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.42
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6