3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 249772
• 分子式: C10H14N2O2S
• 平均质量: 226.29536
• 单一同位素质量: 226.0775987
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)SC
• Canonical SMILES: CSc1nc(C)c(c(n1)C)CCC(=O)O
• InChI: InChI=1S/C10H14N2O2S/c1-6-8(4-5-9(13)14)7(2)12-10(11-6)15-3/h4-5H2,1-3H3,(H,13,14)
• InChIKey: KVVJWSSSKDKJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoic acid
• 别名: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propanoic acid

登记号

• MDL号: MFCD07325227
• PubChem SID: 164305682
• PubChem CID: 4962669

理论计算性质

• Acid pKa: 3.070434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01778356
• LogD (pH = 7.4): -1.5633999
• Log P: 1.0689692
• 摩尔折射率: 60.5188 cm^3
• 极化性: 23.046455 Å^3
• 极化表面积: 63.08 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

• 熔点: 16 - 18°C
• 疏水性(logP): 1.549

产品相关信息

• 纯度: 95%