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

• ChemBase编号: 724226
• 分子式: C11H15F3N4O2
• 平均质量: 292.2576096
• 单一同位素质量: 292.1147104
• SMILES: C(C1CN(c2cc(ncn2)NCCO)CCO1)(F)(F)F
• Canonical SMILES: OCCNc1ncnc(c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H15F3N4O2/c12-11(13,14)8-6-18(2-4-20-8)10-5-9(15-1-3-19)16-7-17-10/h5,7-8,19H,1-4,6H2,(H,15,16,17)
• InChIKey: ZMWSBBVNRZMZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.36
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.2

JChem

• 摩尔折射率: 68.4588 cm^3
• 极化性: 23.857494 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.585678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46006542
• LogD (pH = 7.4): 0.78362745
• Log P: 0.9257333