3-({2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)benzoic acid

• ChemBase编号: 343029
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(n(Cc2cc(C(=O)O)ccc2)ccn1)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O2S/c1-2-24-17-19-9-14(10-20-17)15-18-6-7-21(15)11-12-4-3-5-13(8-12)16(22)23/h3-10H,2,11H2,1H3,(H,22,23)
• InChIKey: RZZFTDDJEVPJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)benzoic acid
• IUPAC传统名: 3-({2-[2-(ethylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}methyl)benzoic acid
• 别名: 3-({2-[2-(ethylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.028343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7679558
• LogD (pH = 7.4): 0.3546974
• Log P: 1.903637
• 摩尔折射率: 105.0469 cm^3
• 极化性: 36.066372 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 2.82
• LOG S: -4.09
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6