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

• ChemBase编号: 442528
• 分子式: C15H24ClN5
• 平均质量: 309.83756
• 单一同位素质量: 309.17202347
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1n(ccn1)C)CC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1nccn1C)CC
• InChI: InChI=1S/C15H24ClN5/c1-4-6-7-13-18-12(15(16)19-13)10-21(5-2)11-14-17-8-9-20(14)3/h8-9H,4-7,10-11H2,1-3H3,(H,18,19)
• InChIKey: BQYNCQVVWXGNEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3522575
• LogD (pH = 7.4): 2.1453578
• Log P: 2.1690912
• 摩尔折射率: 86.6485 cm^3
• 极化性: 33.39135 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.89
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8