2-({[5-(ethoxycarbonyl)-6-methyl-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]methyl}sulfanyl)acetic acid

• ChemBase编号: 249897
• 分子式: C11H16N2O5S
• 平均质量: 288.32014
• 单一同位素质量: 288.07799262
• SMILES: C1(=C(NC(=O)NC1C)CSCC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CSCC(=O)O)NC(=O)NC1C
• InChI: InChI=1S/C11H16N2O5S/c1-3-18-10(16)9-6(2)12-11(17)13-7(9)4-19-5-8(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H2,12,13,17)
• InChIKey: XTOJQZXQQAHAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(ethoxycarbonyl)-6-methyl-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]methyl}sulfanyl)acetic acid
• IUPAC传统名: ({[5-(ethoxycarbonyl)-6-methyl-2-oxo-3,6-dihydro-1H-pyrimidin-4-yl]methyl}sulfanyl)acetic acid
• 别名: ({[5-(ethoxycarbonyl)-6-methyl-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]methyl}thio)acetic acid

登记号

• MDL号: MFCD07366332
• PubChem SID: 164305807
• PubChem CID: 4962782

理论计算性质

• Acid pKa: 3.8559077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.173372
• LogD (pH = 7.4): -3.7609675
• Log P: -0.5251522
• 摩尔折射率: 70.1794 cm^3
• 极化性: 26.881676 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7
• 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): 1.089

产品相关信息

• 纯度: 95%