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

• ChemBase编号: 376343
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C18H28N4/c1-4-5-9-18-20-11-17(21-18)14-22(12-15(2)3)13-16-8-6-7-10-19-16/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H,20,21)
• InChIKey: MRYMGNNASMEVJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.018209
• LogD (pH = 7.4): 3.2736318
• Log P: 3.4229581
• 摩尔折射率: 90.9806 cm^3
• 极化性: 35.719414 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -1.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9