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

• ChemBase编号: 490012
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-2-20-19-21-10-16(11-22-19)17(24)23-8-7-14(12-23)9-13-3-5-15(6-4-13)18(25)26/h3-6,10-11,14H,2,7-9,12H2,1H3,(H,25,26)(H,20,21,22)
• InChIKey: XIIMQBRADDLBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(ethylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[2-(ethylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-[(1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0704093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41844437
• LogD (pH = 7.4): -1.2559408
• Log P: 1.8628259
• 摩尔折射率: 100.4473 cm^3
• 极化性: 36.62359 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6