methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}acetate

• ChemBase编号: 88322
• 分子式: C10H14N2O4S
• 平均质量: 258.29416
• 单一同位素质量: 258.06742794
• SMILES: n1c(cc(nc1CSCC(=O)OC)OC)OC
• Canonical SMILES: COC(=O)CSCc1nc(OC)cc(n1)OC
• InChI: InChI=1S/C10H14N2O4S/c1-14-8-4-9(15-2)12-7(11-8)5-17-6-10(13)16-3/h4H,5-6H2,1-3H3
• InChIKey: HPYPIJRGWKGUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}acetate
• 别名: Methyl 2-[[(4,6-Dimethoxypyrimidin-2-yl)methyl]thio]ethanoate

登记号

• MDL号: MFCD04038968
• PubChem SID: 162075295
• PubChem CID: 40424827

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.23283
• LogD (pH = 7.4): 1.2329037
• Log P: 1.2329047
• 摩尔折射率: 64.3816 cm^3
• 极化性: 24.872437 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true