2-({6-[3-fluoro-5-(propan-2-yloxy)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 450745
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1c(c2cc(cc(c2)F)OC(C)C)ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc(c1)c1cc(F)cc(c1)OC(C)C
• InChI: InChI=1S/C15H18FN3O2/c1-10(2)21-13-6-11(5-12(16)7-13)14-8-15(17-3-4-20)19-9-18-14/h5-10,20H,3-4H2,1-2H3,(H,17,18,19)
• InChIKey: KIPABWRQXKEGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-fluoro-5-(propan-2-yloxy)phenyl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-{[6-(3-fluoro-5-isopropoxyphenyl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[6-(3-fluoro-5-isopropoxyphenyl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1621401
• LogD (pH = 7.4): 2.2176023
• Log P: 2.2183585
• 摩尔折射率: 80.1331 cm^3
• 极化性: 30.783298 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: 2.39
• LOG S: -3.37
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6