2-ethoxy-5-[2-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 730763
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(cc(c2nc(ncc2)NCc2ccc(SC)cc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1ccc(cc1)SC
• InChI: InChI=1S/C21H21N3O3S/c1-3-27-19-9-6-15(12-17(19)20(25)26)18-10-11-22-21(24-18)23-13-14-4-7-16(28-2)8-5-14/h4-12H,3,13H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: SELVQZWEULDSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-(2-{[4-(methylthio)benzyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.371734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5460882
• LogD (pH = 7.4): 1.1044267
• Log P: 3.6321826
• 摩尔折射率: 113.4658 cm^3
• 极化性: 43.626556 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.61
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 8