[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 497077
• 分子式: C15H21ClN4
• 平均质量: 292.80704
• 单一同位素质量: 292.14547437
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1ncccc1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1ccccn1)C
• InChI: InChI=1S/C15H21ClN4/c1-3-4-8-14-18-13(15(16)19-14)11-20(2)10-12-7-5-6-9-17-12/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,18,19)
• InChIKey: HYMROJBCVCZBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 10.318131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1706903
• LogD (pH = 7.4): 2.4913335
• Log P: 2.4977102
• 摩尔折射率: 82.0423 cm^3
• 极化性: 32.069187 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: 2.73
• LOG S: -1.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7