2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 735517
• 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)N1CC(NCC1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCNC(C1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-25-16-5-4-13(10-14(16)17(23)24)15-6-7-20-18(21-15)22-9-8-19-12(2)11-22/h4-7,10,12,19H,3,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: LYNMDCZQLJKGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6023042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1315885
• LogD (pH = 7.4): 0.1200367
• Log P: 0.13424449
• 摩尔折射率: 95.5033 cm^3
• 极化性: 37.31367 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 2.78
• LOG S: -4.07
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5