2-[3,5-bis(trifluoromethyl)phenyl]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 675792
• 分子式: C17H13F6N3O2
• 平均质量: 405.2944392
• 单一同位素质量: 405.09119599
• SMILES: c1(C(=O)N2CCCC2)c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C17H13F6N3O2/c18-16(19,20)10-5-9(6-11(7-10)17(21,22)23)13-24-8-12(14(27)25-13)15(28)26-3-1-2-4-26/h5-8H,1-4H2,(H,24,25,27)
• InChIKey: SAFRITOMXTXJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-(pyrrolidin-1-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.777452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.775551
• LogD (pH = 7.4): 4.7753773
• Log P: 4.775554
• 摩尔折射率: 98.788 cm^3
• 极化性: 31.49396 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.03
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4