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

• ChemBase编号: 88328
• 分子式: C9H12N2O4S
• 平均质量: 244.26758
• 单一同位素质量: 244.05177787
• SMILES: n1c(cc(nc1CSCC(=O)O)OC)OC
• Canonical SMILES: COc1nc(CSCC(=O)O)nc(c1)OC
• InChI: InChI=1S/C9H12N2O4S/c1-14-7-3-8(15-2)11-6(10-7)4-16-5-9(12)13/h3H,4-5H2,1-2H3,(H,12,13)
• InChIKey: GTTIVEFOQOOXIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01567823
• PubChem SID: 162075301
• PubChem CID: 3473313

理论计算性质

• Acid pKa: 3.178159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1909559
• LogD (pH = 7.4): -2.3577313
• Log P: 0.9152114
• 摩尔折射率: 59.6125 cm^3
• 极化性: 22.812109 Å^3
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true