methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 539300
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1[nH]cnc1C)C
• InChI: InChI=1S/C14H19N3S/c1-11-14(16-10-15-11)9-17(2)8-12-5-4-6-13(7-12)18-3/h4-7,10H,8-9H2,1-3H3,(H,15,16)
• InChIKey: HIWLTWOFRCVCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.055664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.08284938
• LogD (pH = 7.4): 1.7719144
• Log P: 2.2002342
• 摩尔折射率: 79.396 cm^3
• 极化性: 30.448963 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.11
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5