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

• ChemBase编号: 117433
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c1(c(=O)[nH]c(nc1C)SC(c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)SC(c1ccccc1)C
• InChI: InChI=1S/C15H16N2O3S/c1-9-12(8-13(18)19)14(20)17-15(16-9)21-10(2)11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: NUEGZGFFDQSUAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986916
• PubChem SID: 162091092
• PubChem CID: 44116817

理论计算性质

• Acid pKa: 3.9756994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98743844
• LogD (pH = 7.4): -0.65267724
• Log P: 2.520279
• 摩尔折射率: 82.8414 cm^3
• 极化性: 31.484798 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

• 分配系数: 2.662

产品相关信息

• 纯度: 95+%