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

• ChemBase编号: 504924
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(cc(c2nc(ncc2)NCC)ccc1OCC)C(=O)O
• Canonical SMILES: CCNc1nccc(n1)c1ccc(c(c1)C(=O)O)OCC
• InChI: InChI=1S/C15H17N3O3/c1-3-16-15-17-8-7-12(18-15)10-5-6-13(21-4-2)11(9-10)14(19)20/h5-9H,3-4H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: YPIXAEDPXORRRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.385276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5510856
• LogD (pH = 7.4): -0.8905769
• Log P: 1.6147199
• 摩尔折射率: 80.8429 cm^3
• 极化性: 30.991453 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.4
• LOG S: -3.35
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6