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

• ChemBase编号: 117431
• 分子式: C15H16N2O4S
• 平均质量: 320.36354
• 单一同位素质量: 320.083078
• SMILES: c1(c(=O)[nH]c(nc1C)SCc1cc(OC)ccc1)CC(=O)O
• Canonical SMILES: COc1cccc(c1)CSc1nc(C)c(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C15H16N2O4S/c1-9-12(7-13(18)19)14(20)17-15(16-9)22-8-10-4-3-5-11(6-10)21-2/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: LFZNRTVWUUJJHC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986914
• PubChem SID: 162090830
• PubChem CID: 33679554

理论计算性质

• 极化性: 32.188538 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8521843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39798534
• LogD (pH = 7.4): -1.1879376
• Log P: 2.0498106
• 摩尔折射率: 84.8366 cm^3

分子性质

理化性质

• 分配系数: 2.021

产品相关信息

• 纯度: 95+%