2-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 382742
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(C1)c1ccccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-10-11(2)22-17(18(19,20)21)23-15(10)24-8-7-12(9-24)13-5-3-4-6-14(13)16(25)26/h3-6,12H,7-9H2,1-2H3,(H,25,26)
• InChIKey: LBQWXSOJKDVYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0403447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1577716
• LogD (pH = 7.4): 1.4716069
• Log P: 4.544825
• 摩尔折射率: 92.0955 cm^3
• 极化性: 32.855103 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: 3.02
• LOG S: -4.44
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4