{2-[(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine

• ChemBase编号: 408171
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: s1c(ccc1C)CN(Cc1ncc[nH]1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ncc[nH]1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C14H22N4S/c1-12-4-5-13(19-12)10-18(9-8-17(2)3)11-14-15-6-7-16-14/h4-7H,8-11H2,1-3H3,(H,15,16)
• InChIKey: UNYSXSBAXXXANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• 别名: N-(1H-imidazol-2-ylmethyl)-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 12.618304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7166516
• LogD (pH = 7.4): 0.43132985
• Log P: 2.1711988
• 摩尔折射率: 81.4604 cm^3
• 极化性: 31.246244 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.03
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7