2-ethoxy-5-{2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 573694
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(cc(c2nc(ncc2)NC2CCN(C(=O)CC)CC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CCN(CC1)C(=O)CC
• InChI: InChI=1S/C21H26N4O4/c1-3-19(26)25-11-8-15(9-12-25)23-21-22-10-7-17(24-21)14-5-6-18(29-4-2)16(13-14)20(27)28/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,27,28)(H,22,23,24)
• InChIKey: OXMFQUZOKSBJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(1-propionylpiperidin-4-yl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

Provided by Chembridge

• LOG S: -4.15
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.4

JChem

• 摩尔折射率: 110.4435 cm^3
• 极化性: 42.529953 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
• Acid pKa: 3.37521
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14784352
• LogD (pH = 7.4): -1.2938187
• Log P: 1.2284766