[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 427794
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(n(ccn1)CC)CN(Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C15H21N3S/c1-4-18-10-9-16-15(18)12-17(2)11-13-5-7-14(19-3)8-6-13/h5-10H,4,11-12H2,1-3H3
• InChIKey: GWSMHNPZPIKILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[4-(methylsulfanyl)phenyl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[4-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5958081
• LogD (pH = 7.4): 2.708119
• Log P: 2.8025134
• 摩尔折射率: 83.8993 cm^3
• 极化性: 32.289745 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.73
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6