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

• ChemBase编号: 566140
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C18H23N5/c1-3-4-9-18-20-11-15(22-18)13-23(2)12-14-10-19-16-7-5-6-8-17(16)21-14/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,20,22)
• InChIKey: BENQWNUTTUPDHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5513672
• LogD (pH = 7.4): 2.6415484
• Log P: 2.7221599
• 摩尔折射率: 90.7857 cm^3
• 极化性: 36.840435 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7