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

• ChemBase编号: 548568
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCN(CC1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCN(CC1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-25-16-5-4-13(12-14(16)17(23)24)15-6-7-19-18(20-15)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H,23,24)
• InChIKey: ASVBRWZULFFIRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6391602
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13408662
• LogD (pH = 7.4): -0.35509837
• Log P: -0.13976754
• 摩尔折射率: 96.3792 cm^3
• 极化性: 37.313675 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5