2-amino-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26620
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)NCc1cccnc1
• InChI: InChI=1S/C15H17N3OS/c16-14-13(11-5-1-2-6-12(11)20-14)15(19)18-9-10-4-3-7-17-8-10/h3-4,7-8H,1-2,5-6,9,16H2,(H,18,19)
• InChIKey: UAXNGJFJZHAKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422670
• PubChem SID: 160989927
• PubChem CID: 843548

理论计算性质

• Acid pKa: 15.7476425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8340378
• LogD (pH = 7.4): 2.9055548
• Log P: 2.9065685
• 摩尔折射率: 80.8752 cm^3
• 极化性: 29.977083 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