2-{4-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-oxo-1,6-dihydropyrimidin-5-yl}acetic acid

• ChemBase编号: 14590
• 分子式: C11H14N2O3S
• 平均质量: 254.30546
• 单一同位素质量: 254.07251332
• SMILES: c1(c(nc([nH]c1=O)SCC(=C)C)C)CC(=O)O
• Canonical SMILES: CC(=C)CSc1nc(C)c(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C11H14N2O3S/c1-6(2)5-17-11-12-7(3)8(4-9(14)15)10(16)13-11/h1,4-5H2,2-3H3,(H,14,15)(H,12,13,16)
• InChIKey: AAAHIZLNVFXFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-oxo-1,6-dihydropyrimidin-5-yl}acetic acid
• IUPAC传统名: {4-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-oxo-1H-pyrimidin-5-yl}acetic acid
• 别名: [4-Methyl-2-(2-methyl-allylsulfanyl)-6-oxo-1,6-dihydro-pyrimidin-5-yl]-acetic acid

登记号

• MDL号: MFCD03192786
• PubChem SID: 160977897
• PubChem CID: 802185

理论计算性质

• Acid pKa: 3.8874826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16016102
• LogD (pH = 7.4): -1.762507
• Log P: 1.4576199
• 摩尔折射率: 67.2055 cm^3
• 极化性: 25.365091 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false