2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase编号: 115102
• 分子式: C9H12N2O3S
• 平均质量: 228.26818
• 单一同位素质量: 228.05686325
• SMILES: [nH]1c(=O)c(c(nc1SCC(=O)O)C)CC
• Canonical SMILES: Cc1nc(SCC(=O)O)[nH]c(=O)c1CC
• InChI: InChI=1S/C9H12N2O3S/c1-3-6-5(2)10-9(11-8(6)14)15-4-7(12)13/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: QWSHBMYGGACYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• 别名: [(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetic acid

登记号

• MDL号: MFCD16631644
• PubChem SID: 162101143
• PubChem CID: 4164256

理论计算性质

• Acid pKa: 4.016663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41982424
• LogD (pH = 7.4): -2.0758648
• Log P: 1.073678
• 摩尔折射率: 58.2784 cm^3
• 极化性: 21.959522 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

• 分配系数: 0.753

产品相关信息

• 纯度: 95+%