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

• ChemBase编号: 647973
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-2-30-21-9-8-17(16-19(21)22(28)29)20-10-11-24-23(25-20)27-14-12-26(13-15-27)18-6-4-3-5-7-18/h3-11,16H,2,12-15H2,1H3,(H,28,29)
• InChIKey: IYBULGVLTVMMDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4471216
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5635245
• LogD (pH = 7.4): 1.1231316
• Log P: 3.6725485
• 摩尔折射率: 116.8777 cm^3
• 极化性: 44.681633 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: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.62
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6