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

• ChemBase编号: 703851
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1ccccn1)CC(C)C)C
• InChI: InChI=1S/C17H26N4/c1-5-17-19-14(4)16(20-17)12-21(10-13(2)3)11-15-8-6-7-9-18-15/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)
• InChIKey: GEIBWQLYIHELAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39357296
• LogD (pH = 7.4): 2.198887
• Log P: 2.5037203
• 摩尔折射率: 86.7698 cm^3
• 极化性: 33.7961 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.16
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7