2-amino-N-cyclopentyl-4,5-dimethylthiophene-3-carboxamide

• ChemBase编号: 26725
• 分子式: C12H18N2OS
• 平均质量: 238.34912
• 单一同位素质量: 238.11398421
• SMILES: c1(c(sc(c1C)C)N)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1c(N)sc(c1C)C)NC1CCCC1
• InChI: InChI=1S/C12H18N2OS/c1-7-8(2)16-11(13)10(7)12(15)14-9-5-3-4-6-9/h9H,3-6,13H2,1-2H3,(H,14,15)
• InChIKey: VFJSQHMGQSSDTJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03945893
• PubChem SID: 160990032
• PubChem CID: 3305531

理论计算性质

• Acid pKa: 16.027985
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3290572
• LogD (pH = 7.4): 3.3290582
• Log P: 3.3290582
• 摩尔折射率: 67.5099 cm^3
• 极化性: 24.972124 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 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