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

• ChemBase编号: 770249
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-2-19-18-20-9-13(10-21-18)16(23)22-8-7-12(11-22)14-5-3-4-6-15(14)17(24)25/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: YIZRDXMLSNIOQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.882157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20828402
• LogD (pH = 7.4): -1.8063263
• Log P: 1.4182571
• 摩尔折射率: 95.8463 cm^3
• 极化性: 34.788998 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.26
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5