2-{[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methylpyridin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 244130
• 分子式: C16H15N3O4S
• 平均质量: 345.373
• 单一同位素质量: 345.07832698
• SMILES: c1(c(c(c(nc1C)SCC(=O)O)C#N)c1occc1)C(=O)N(C)C
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc(c(c1c1ccco1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H15N3O4S/c1-9-13(16(22)19(2)3)14(11-5-4-6-23-11)10(7-17)15(18-9)24-8-12(20)21/h4-6H,8H2,1-3H3,(H,20,21)
• InChIKey: NUBYKENDTGVHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methylpyridin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methylpyridin-2-yl]sulfanyl}acetic acid
• 别名: {[3-cyano-5-[(dimethylamino)carbonyl]-4-(2-furyl)-6-methylpyridin-2-yl]thio}acetic acid

登记号

• MDL号: MFCD06380322
• PubChem SID: 164300040
• PubChem CID: 2466736

理论计算性质

• Acid pKa: 2.4070377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8203678
• LogD (pH = 7.4): -2.3769724
• Log P: 1.1378282
• 摩尔折射率: 89.9177 cm^3
• 极化性: 34.677643 Å^3
• 极化表面积: 107.43 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): 1.156

产品相关信息

• 纯度: 95%