2-amino-N-cyclopropyl-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 26749
• 分子式: C11H16N2OS
• 平均质量: 224.32254
• 单一同位素质量: 224.09833414
• SMILES: c1(c(sc(c1CC)C)N)C(=O)NC1CC1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)NC1CC1)N
• InChI: InChI=1S/C11H16N2OS/c1-3-8-6(2)15-10(12)9(8)11(14)13-7-4-5-7/h7H,3-5,12H2,1-2H3,(H,13,14)
• InChIKey: WVSFMQWIZTZQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-4-ethyl-5-methylthiophene-3-carboxamide
• 别名: 2-Amino-N-cyclopropyl-4-ethyl-5-methylthiophene-3-carboxamide

登记号

• MDL号: MFCD03945890
• PubChem SID: 160990056
• PubChem CID: 4476173

理论计算性质

• Acid pKa: 15.993234
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.884489
• LogD (pH = 7.4): 2.8844895
• Log P: 2.8844895
• 摩尔折射率: 62.9089 cm^3
• 极化性: 23.13778 Å^3
• 极化表面积: 55.12 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