5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase编号: 689365
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(cc(c2nc(NC3CC3)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CC1
• InChI: InChI=1S/C16H17N3O3/c1-2-22-14-6-3-10(9-12(14)15(20)21)13-7-8-17-16(19-13)18-11-4-5-11/h3,6-9,11H,2,4-5H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: UCUUPJQBKSFUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC传统名: 5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid
• 别名: 5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3754485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6591875
• LogD (pH = 7.4): -0.78247494
• Log P: 1.73942
• 摩尔折射率: 83.3055 cm^3
• 极化性: 32.105316 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: 2.23
• LOG S: -3.29
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6