2-amino-N-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide

• ChemBase编号: 26622
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCC2)NCc1cccnc1
• InChI: InChI=1S/C16H19N3OS/c17-15-14(12-6-2-1-3-7-13(12)21-15)16(20)19-10-11-5-4-8-18-9-11/h4-5,8-9H,1-3,6-7,10,17H2,(H,19,20)
• InChIKey: FXIDHWUPXWXSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• 别名: 2-Amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422672
• PubChem SID: 160989929
• PubChem CID: 843554

理论计算性质

• Acid pKa: 15.7476845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2786064
• LogD (pH = 7.4): 3.3501234
• Log P: 3.3511372
• 摩尔折射率: 85.4762 cm^3
• 极化性: 31.81405 Å^3
• 极化表面积: 68.01 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