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

• ChemBase编号: 609998
• 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(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1[nH]c(nc1C)CC)Cc1cccnc1
• InChI: InChI=1S/C16H24N4/c1-4-9-20(11-14-7-6-8-17-10-14)12-15-13(3)18-16(5-2)19-15/h6-8,10H,4-5,9,11-12H2,1-3H3,(H,18,19)
• InChIKey: XHHAJEYYTGJRNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4631815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5283702
• LogD (pH = 7.4): 1.4866655
• Log P: 2.0572755
• 摩尔折射率: 82.8204 cm^3
• 极化性: 31.950108 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: 2.15
• LOG S: -0.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7