2-(2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid

• ChemBase编号: 748453
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(C(=O)NC)CN(Cc2cc(c3ncccn3)ccc2OCC(=O)O)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C19H22N4O4/c1-20-19(26)14-5-8-23(10-14)11-15-9-13(18-21-6-2-7-22-18)3-4-16(15)27-12-17(24)25/h2-4,6-7,9,14H,5,8,10-12H2,1H3,(H,20,26)(H,24,25)
• InChIKey: NJHGHDLGIIIKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: [2-({3-[(methylamino)carbonyl]pyrrolidin-1-yl}methyl)-4-pyrimidin-2-ylphenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.240697
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0450566
• LogD (pH = 7.4): -2.0631316
• Log P: -2.0443027
• 摩尔折射率: 109.5697 cm^3
• 极化性: 38.595947 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.31
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7