2-[(4,6-dimethylpyrimidin-2-yl)disulfanyl]-4,6-dimethylpyrimidine

• ChemBase编号: 82109
• 分子式: C12H14N4S2
• 平均质量: 278.39636
• 单一同位素质量: 278.06598847
• SMILES: n1c(nc(cc1C)C)SSc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(SSc2nc(C)cc(n2)C)nc(c1)C
• InChI: InChI=1S/C12H14N4S2/c1-7-5-8(2)14-11(13-7)17-18-12-15-9(3)6-10(4)16-12/h5-6H,1-4H3
• InChIKey: LCTFBIYMAQKHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)disulfanyl]-4,6-dimethylpyrimidine
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)disulfanyl]-4,6-dimethylpyrimidine
• 别名: di(4,6-dimethylpyrimidin-2-yl) disulphide

登记号

• MDL号: MFCD00436279
• PubChem SID: 162069228
• PubChem CID: 736679

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.609045
• LogD (pH = 7.4): 2.6097677
• Log P: 2.609777
• 摩尔折射率: 74.0468 cm^3
• 极化性: 29.578728 Å^3
• 极化表面积: 51.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true