2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase编号: 312012
• 分子式: C8H12N4O2S
• 平均质量: 228.27148
• 单一同位素质量: 228.06809664
• SMILES: n1c(nc(cc1N)O)SCC(=O)N(C)C
• Canonical SMILES: Nc1nc(SCC(=O)N(C)C)nc(c1)O
• InChI: InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13)
• InChIKey: WZVUIKDWCPCMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• 别名: 2-[(4-amino-6-hydroxy-2-pyrimidinyl)thio]-N,N-dimethylacetamide

登记号

• CAS号: 571922-95-7
• MDL号: MFCD03641774

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21809286
• LogD (pH = 7.4): 0.22018997
• Log P: 0.22022134
• 摩尔折射率: 60.5833 cm^3
• 极化性: 22.01585 Å^3
• 极化表面积: 92.34 Å^2