5-amino-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

• ChemBase编号: 26357
• 分子式: C11H15N3OS
• 平均质量: 237.3213
• 单一同位素质量: 237.09358312
• SMILES: c1(sc(c(c1C)C#N)N)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc(c(c1C)C#N)N)CC
• InChI: InChI=1S/C11H15N3OS/c1-4-14(5-2)11(15)9-7(3)8(6-12)10(13)16-9/h4-5,13H2,1-3H3
• InChIKey: HNCPUGCSLAOXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
• IUPAC传统名: 5-amino-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
• 别名: 5-Amino-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

登记号

• MDL号: MFCD01114983
• PubChem SID: 160989664
• PubChem CID: 673648

理论计算性质

• Acid pKa: 18.014336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.604323
• LogD (pH = 7.4): 1.6043231
• Log P: 1.6043231
• 摩尔折射率: 65.94 cm^3
• 极化性: 23.964853 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false