2-({[2-(methoxymethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}sulfanyl)acetic acid

• ChemBase编号: 124628
• 分子式: C10H11N3O4S2
• 平均质量: 301.34204
• 单一同位素质量: 301.01909785
• SMILES: n12c(sc(n2)COC)nc(cc1=O)CSCC(=O)O
• Canonical SMILES: COCc1nn2c(s1)nc(cc2=O)CSCC(=O)O
• InChI: InChI=1S/C10H11N3O4S2/c1-17-3-7-12-13-8(14)2-6(11-10(13)19-7)4-18-5-9(15)16/h2H,3-5H2,1H3,(H,15,16)
• InChIKey: HHAVKWOOEQQCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(methoxymethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}sulfanyl)acetic acid
• IUPAC传统名: ({[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}sulfanyl)acetic acid
• 别名: 2-(((2-(methoxymethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl)thio)acetic acid

登记号

• PubChem SID: 162218981
• PubChem CID: 51052035

理论计算性质

• Acid pKa: 3.5004172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5891763
• LogD (pH = 7.4): -2.9731636
• Log P: 0.40209728
• 摩尔折射率: 73.4249 cm^3
• 极化性: 27.664633 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true