2-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 505396
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-12(2)18-21-10-17(13(3)22-18)19(24)23-9-8-14(11-23)15-6-4-5-7-16(15)20(25)26/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: TUJCMDDBBZQHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-{1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8831816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0478511
• LogD (pH = 7.4): -0.5788266
• Log P: 2.6751528
• 摩尔折射率: 99.3752 cm^3
• 极化性: 37.156654 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4