benzyl(1H-imidazol-2-ylmethyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 642256
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1c([nH]cc1)CN(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN(Cc1[nH]ccn1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4/c1-15-6-5-9-17(21-15)13-22(14-18-19-10-11-20-18)12-16-7-3-2-4-8-16/h2-11H,12-14H2,1H3,(H,19,20)
• InChIKey: HVILNIGOYFYQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(1H-imidazol-2-ylmethyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: benzyl(1H-imidazol-2-ylmethyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: N-benzyl-1-(1H-imidazol-2-yl)-N-[(6-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.617886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5353198
• LogD (pH = 7.4): 2.2834156
• Log P: 2.3134549
• 摩尔折射率: 88.0201 cm^3
• 极化性: 34.27145 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: 2.24
• LOG S: -0.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6