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

• ChemBase编号: 539222
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(c2nc(ncc2)NCCc2nc[nH]c2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H19N5O3/c1-2-26-16-4-3-12(9-14(16)17(24)25)15-6-8-21-18(23-15)20-7-5-13-10-19-11-22-13/h3-4,6,8-11H,2,5,7H2,1H3,(H,19,22)(H,24,25)(H,20,21,23)
• InChIKey: SKLXADIHIHNUFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3833008
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6996423
• LogD (pH = 7.4): -0.027534572
• Log P: 0.6952688
• 摩尔折射率: 97.8389 cm^3
• 极化性: 37.33111 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 8