3-[4-(aminomethyl)cyclohexyl]-N-methylthieno[2,3-b]pyridine-2-carboxamide hydrochloride

• ChemBase编号: 62343
• 分子式: C16H22ClN3OS
• 平均质量: 339.88338
• 单一同位素质量: 339.11721102
• SMILES: c1(sc2c(c1C1CCC(CC1)CN)cccn2)C(=O)NC.Cl
• Canonical SMILES: NCC1CCC(CC1)c1c(sc2c1cccn2)C(=O)NC.Cl
• InChI: InChI=1S/C16H21N3OS.ClH/c1-18-15(20)14-13(11-6-4-10(9-17)5-7-11)12-3-2-8-19-16(12)21-14;/h2-3,8,10-11H,4-7,9,17H2,1H3,(H,18,20);1H
• InChIKey: YWHJHZDNLLHQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(aminomethyl)cyclohexyl]-N-methylthieno[2,3-b]pyridine-2-carboxamide hydrochloride
• IUPAC传统名: 3-[4-(aminomethyl)cyclohexyl]-N-methylthieno[2,3-b]pyridine-2-carboxamide hydrochloride
• 别名: 3-(4-Aminomethyl-cyclohexyl)-thieno[2,3-b]pyridine-2-carboxylic acid methylamide hydrochloride

登记号

• MDL号: MFCD21605932
• PubChem SID: 162028082
• PubChem CID: 71298680

理论计算性质

• Acid pKa: 14.736876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8821067
• LogD (pH = 7.4): -0.4711497
• Log P: 2.1422176
• 摩尔折射率: 85.2024 cm^3
• 极化性: 33.23037 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