3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid

• ChemBase编号: 245568
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(nc(cc(n1)C)C)SCC(C(=O)O)CSc1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)C(CSc1nc(C)cc(n1)C)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-9-5-10(2)18-15(17-9)23-7-13(14(21)22)8-24-16-19-11(3)6-12(4)20-16/h5-6,13H,7-8H2,1-4H3,(H,21,22)
• InChIKey: LIKBFVZMUIFWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid
• 别名: 3-[(4,6-dimethylpyrimidin-2-yl)thio]-2-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}propanoic acid

登记号

• MDL号: MFCD03001381
• PubChem SID: 164301478
• PubChem CID: 1023953

理论计算性质

• 极化性: 37.46014 Å^3
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.7704866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5515451
• LogD (pH = 7.4): -0.83739734
• Log P: 1.5273577
• 摩尔折射率: 98.1907 cm^3

分子性质

理化性质

• 疏水性(logP): 2.994

产品相关信息

• 纯度: 95%