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

• ChemBase编号: 26717
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: c1(c(sc(c1CC)C)N)C(=O)NC1CCCC1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)NC1CCCC1)N
• InChI: InChI=1S/C13H20N2OS/c1-3-10-8(2)17-12(14)11(10)13(16)15-9-6-4-5-7-9/h9H,3-7,14H2,1-2H3,(H,15,16)
• InChIKey: DFBMCWLAYFFLSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03945895
• PubChem SID: 160990024
• PubChem CID: 3305708

理论计算性质

• Acid pKa: 15.99326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7736247
• LogD (pH = 7.4): 3.7736268
• Log P: 3.7736268
• 摩尔折射率: 72.1109 cm^3
• 极化性: 26.807674 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