2-{1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 488760
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: n1c(nc(cc1N1CC(c2c(C(=O)O)cccc2)CC1)C(C)C)C(F)(F)F
• Canonical SMILES: CC(c1cc(nc(n1)C(F)(F)F)N1CCC(C1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H20F3N3O2/c1-11(2)15-9-16(24-18(23-15)19(20,21)22)25-8-7-12(10-25)13-5-3-4-6-14(13)17(26)27/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,26,27)
• InChIKey: RNQOFXUWIQTFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.038292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8436627
• LogD (pH = 7.4): 2.1574297
• Log P: 5.3197947
• 摩尔折射率: 96.2557 cm^3
• 极化性: 34.73935 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.89
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5