[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 639750
• 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(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(C(Cc1nccc(c1)C)C)C)C
• InChI: InChI=1S/C17H26N4/c1-6-17-19-14(4)16(20-17)11-21(5)13(3)10-15-9-12(2)7-8-18-15/h7-9,13H,6,10-11H2,1-5H3,(H,19,20)
• InChIKey: RQYIKZBFMWXZCL-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-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 14.463455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7420207
• LogD (pH = 7.4): 1.3710085
• Log P: 2.4264262
• 摩尔折射率: 87.185 cm^3
• 极化性: 33.639885 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: 2.23
• LOG S: -0.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6