3-{2-[(difluoromethyl)sulfanyl]-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}propanoic acid

• ChemBase编号: 252416
• 分子式: C9H10F2N2O3S
• 平均质量: 264.2491064
• 单一同位素质量: 264.03801963
• SMILES: c1([nH]c(=O)c(c(n1)C)CCC(=O)O)SC(F)F
• Canonical SMILES: FC(Sc1nc(C)c(c(=O)[nH]1)CCC(=O)O)F
• InChI: InChI=1S/C9H10F2N2O3S/c1-4-5(2-3-6(14)15)7(16)13-9(12-4)17-8(10)11/h8H,2-3H2,1H3,(H,14,15)(H,12,13,16)
• InChIKey: UGULEEYSFURWOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444309
• PubChem SID: 164308326
• PubChem CID: 16227209

理论计算性质

• Acid pKa: 4.159823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7340999
• LogD (pH = 7.4): -0.97187454
• Log P: 2.0909095
• 摩尔折射率: 58.4904 cm^3
• 极化性: 21.66981 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

理化性质

• 疏水性(logP): 0.48

产品相关信息

• 纯度: 95%