N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 500128
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: c1([nH]c(nc1C)CC)CN(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CCc1nc(c([nH]1)CN(C1CC1)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C18H25N3S/c1-4-18-19-13(2)17(20-18)12-21(15-7-8-15)11-14-5-9-16(22-3)10-6-14/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: XPOKLVSGJWZIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(methylthio)benzyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.462945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9508439
• LogD (pH = 7.4): 2.9338918
• Log P: 3.4893992
• 摩尔折射率: 95.6748 cm^3
• 极化性: 37.013966 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.48
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7