2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 461887
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(c2nc(NC(c3ncc[nH]3)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H19N5O3/c1-3-26-15-5-4-12(10-13(15)17(24)25)14-6-7-21-18(23-14)22-11(2)16-19-8-9-20-16/h4-11H,3H2,1-2H3,(H,19,20)(H,24,25)(H,21,22,23)
• InChIKey: TXJDRGBSLDHXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3529842
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.96355957
• LogD (pH = 7.4): -0.17784268
• Log P: 1.0050613
• 摩尔折射率: 97.4826 cm^3
• 极化性: 37.40458 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 7