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

• ChemBase编号: 117424
• 分子式: C13H11FN2O3S
• 平均质量: 294.3014432
• 单一同位素质量: 294.04744144
• SMILES: [nH]1c(nc(cc1=O)CC(=O)O)SCc1ccc(F)cc1
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH]c(n1)SCc1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2O3S/c14-9-3-1-8(2-4-9)7-20-13-15-10(6-12(18)19)5-11(17)16-13/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: NGGRIVCTAKRVCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16653142
• PubChem SID: 162102466
• PubChem CID: 33679529

理论计算性质

• Acid pKa: 3.7340324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42256033
• LogD (pH = 7.4): -1.1031157
• Log P: 2.1884947
• 摩尔折射率: 74.0017 cm^3
• 极化性: 27.557076 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: 1.924

产品相关信息

• 纯度: 95+%