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

• ChemBase编号: 117432
• 分子式: C14H13ClN2O3S
• 平均质量: 324.78262
• 单一同位素质量: 324.03354097
• SMILES: c1(c(=O)[nH]c(nc1C)SCc1cc(Cl)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)SCc1cccc(c1)Cl
• InChI: InChI=1S/C14H13ClN2O3S/c1-8-11(6-12(18)19)13(20)17-14(16-8)21-7-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3,(H,18,19)(H,16,17,20)
• InChIKey: HQUKYKXMJAIJLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986915
• PubChem SID: 162102140
• PubChem CID: 33679558

理论计算性质

• Acid pKa: 3.8251407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1336018
• LogD (pH = 7.4): -0.4393188
• Log P: 2.8115265
• 摩尔折射率: 83.1782 cm^3
• 极化性: 31.559908 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: 2.657

产品相关信息

• 纯度: 95+%