2-amino-N-cyclopentyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase编号: 26596
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: c1(c(sc2c1CCC2)N)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)NC1CCCC1
• InChI: InChI=1S/C13H18N2OS/c14-12-11(9-6-3-7-10(9)17-12)13(16)15-8-4-1-2-5-8/h8H,1-7,14H2,(H,15,16)
• InChIKey: OPYOBZVFWWOIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopentyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-cyclopentyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• 别名: 2-Amino-N-cyclopentyl-5,6-dihydro-4H-cyclopenta-[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422647
• PubChem SID: 160989903
• PubChem CID: 4467269

理论计算性质

• Acid pKa: 15.949679
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3098974
• LogD (pH = 7.4): 3.309901
• Log P: 3.309901
• 摩尔折射率: 70.2317 cm^3
• 极化性: 26.08756 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