2-ethoxy-5-{2-[3-(methylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 673724
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(N2CC(C(=O)NC)CC2)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(C1)C(=O)NC
• InChI: InChI=1S/C19H22N4O4/c1-3-27-16-5-4-12(10-14(16)18(25)26)15-6-8-21-19(22-15)23-9-7-13(11-23)17(24)20-2/h4-6,8,10,13H,3,7,9,11H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: LSRWFVUJGFTEFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3235464
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.027698057
• LogD (pH = 7.4): -1.4139308
• Log P: 1.1743641
• 摩尔折射率: 100.6749 cm^3
• 极化性: 38.85394 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6