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

• ChemBase编号: 712527
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: n1(c(ncc1)C)CCN(Cc1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1CN(CCn1ccnc1C)C
• InChI: InChI=1S/C15H21N3S/c1-13-16-8-9-18(13)11-10-17(2)12-14-6-4-5-7-15(14)19-3/h4-9H,10-12H2,1-3H3
• InChIKey: NRIBLGUECBOPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7508152
• LogD (pH = 7.4): 1.5611938
• Log P: 2.5728514
• 摩尔折射率: 83.7408 cm^3
• 极化性: 32.213867 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: 2.52
• LOG S: -2.35
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6