2-{[3-cyano-6-methyl-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 245054
• 分子式: C16H13N3O3S
• 平均质量: 327.35772
• 单一同位素质量: 327.06776229
• SMILES: c1(C(=O)Nc2ccccc2)cc(c(nc1C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1cc(c(nc1SCC(=O)O)C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H13N3O3S/c1-10-13(15(22)19-12-5-3-2-4-6-12)7-11(8-17)16(18-10)23-9-14(20)21/h2-7H,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: FSGXWUDDLVISMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyano-6-methyl-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[3-cyano-6-methyl-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• 别名: {[5-(anilinocarbonyl)-3-cyano-6-methylpyridin-2-yl]thio}acetic acid

登记号

• MDL号: MFCD06386707
• PubChem SID: 164300964
• PubChem CID: 2517710

理论计算性质

• Acid pKa: 1.5951166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1543101
• LogD (pH = 7.4): -1.302973
• Log P: 2.2242486
• 摩尔折射率: 89.0523 cm^3
• 极化性: 32.933475 Å^3
• 极化表面积: 103.08 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): 1.977

产品相关信息

• 纯度: 95%