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

• ChemBase编号: 677367
• 分子式: C16H23ClN4
• 平均质量: 306.83362
• 单一同位素质量: 306.16112444
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(C(c1cnccc1)C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C16H23ClN4/c1-4-5-8-15-19-14(16(17)20-15)11-21(3)12(2)13-7-6-9-18-10-13/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20)
• InChIKey: YESGTEHCUSWANM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1607037
• LogD (pH = 7.4): 2.8122883
• Log P: 2.8328135
• 摩尔折射率: 86.9833 cm^3
• 极化性: 33.909386 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: 3.08
• LOG S: -1.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7