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

• ChemBase编号: 781481
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(c2nc(NC(c3ccccc3)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC(c1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-3-27-19-10-9-16(13-17(19)20(25)26)18-11-12-22-21(24-18)23-14(2)15-7-5-4-6-8-15/h4-14H,3H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: OPZVBCTYRUWAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3635776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3339899
• LogD (pH = 7.4): 0.89233136
• Log P: 3.432242
• 摩尔折射率: 105.1257 cm^3
• 极化性: 40.58713 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.26
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7