2-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 578102
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1c(N2CC(c3c(C(=O)O)cccc3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H21N3O2/c1-15-13-20(24-21(23-15)16-7-3-2-4-8-16)25-12-11-17(14-25)18-9-5-6-10-19(18)22(26)27/h2-10,13,17H,11-12,14H2,1H3,(H,26,27)
• InChIKey: BJHSSPMIGWQGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-[1-(6-methyl-2-phenyl-4-pyrimidinyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.032305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8037477
• LogD (pH = 7.4): 1.8091567
• Log P: 2.8396306
• 摩尔折射率: 116.8308 cm^3
• 极化性: 40.191975 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: 4.16
• LOG S: -5.37
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4