[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 439829
• 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(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C16H24N4/c1-5-13-7-8-14(17-9-13)10-20(4)11-15-12(3)18-16(6-2)19-15/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
• InChIKey: QOXJWVDXIFQSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4088287
• LogD (pH = 7.4): 2.0636234
• Log P: 2.217407
• 摩尔折射率: 82.6678 cm^3
• 极化性: 31.871725 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: 2.12
• LOG S: -0.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6