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

• ChemBase编号: 604254
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1([nH]c(nc1C)CC)CN(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(c1cccnc1)N(Cc1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C16H24N4/c1-5-15(13-8-7-9-17-10-13)20(4)11-14-12(3)18-16(6-2)19-14/h7-10,15H,5-6,11H2,1-4H3,(H,18,19)
• InChIKey: LFOGGOVRNNUQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4632225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47676477
• LogD (pH = 7.4): 1.5409032
• Log P: 2.1170425
• 摩尔折射率: 82.4906 cm^3
• 极化性: 31.949652 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -0.53
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6