[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl)[3-(phenylsulfanyl)propyl]amine

• ChemBase编号: 359705
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: c1([nH]c(nc1C)CC)CN(CCCSc1ccccc1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CCCSc1ccccc1)C)C
• InChI: InChI=1S/C17H25N3S/c1-4-17-18-14(2)16(19-17)13-20(3)11-8-12-21-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,18,19)
• InChIKey: ZJQSPSMHUHHGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl)[3-(phenylsulfanyl)propyl]amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](methyl)[3-(phenylsulfanyl)propyl]amine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methyl-3-(phenylthio)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.463693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0858413
• LogD (pH = 7.4): 2.182327
• Log P: 3.0572643
• 摩尔折射率: 92.8546 cm^3
• 极化性: 35.910946 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.61
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 8