2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 784967
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCN(CC1)CC
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCN(CC1)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-22-9-11-23(12-10-22)19-20-8-7-16(21-19)14-5-6-17(26-4-2)15(13-14)18(24)25/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,25)
• InChIKey: BBUQIIQYLQZYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6383123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2101402
• LogD (pH = 7.4): 0.07142002
• Log P: 0.20856999
• 摩尔折射率: 101.1278 cm^3
• 极化性: 39.154835 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 3.29
• LOG S: -4.61
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6