5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 695130
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C22H20FN3O2/c1-14-6-8-15(9-7-14)20-24-12-18(21(27)25-20)22(28)26-11-10-16(13-26)17-4-2-3-5-19(17)23/h2-9,12,16H,10-11,13H2,1H3,(H,24,25,27)
• InChIKey: QLYIGPGKZHWRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.787132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2037287
• LogD (pH = 7.4): 5.2035594
• Log P: 5.2037325
• 摩尔折射率: 116.6648 cm^3
• 极化性: 39.90719 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.58
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3