3-[4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

• ChemBase编号: 121184
• 分子式: C9H12N2O3S
• 平均质量: 228.26818
• 单一同位素质量: 228.05686325
• SMILES: c1(c(=O)[nH]c(nc1C)SC)CCC(=O)O
• Canonical SMILES: CSc1nc(C)c(c(=O)[nH]1)CCC(=O)O
• InChI: InChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)13)8(14)11-9(10-5)15-2/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: YIGOSKUSWLSRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[4-methyl-2-(methylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]propanoic acid
• 别名: 3-(4-methyl-2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid; 3-[4-methyl-2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

登记号

• MDL号: MFCD08444461
• PubChem SID: 162215537
• PubChem CID: 16227356

理论计算性质

• Acid pKa: 4.1803956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30591258
• LogD (pH = 7.4): -2.0154526
• Log P: 1.0313555
• 摩尔折射率: 58.3126 cm^3
• 极化性: 21.95683 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.03

产品相关信息

• 纯度: 95%