[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase编号: 775050
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c2c([nH]c1CNCc1n(cnc1)CC(C)C)c(c(cc2)C)C
• Canonical SMILES: CC(Cn1cncc1CNCc1nc2c([nH]1)c(C)c(cc2)C)C
• InChI: InChI=1S/C18H25N5/c1-12(2)10-23-11-20-8-15(23)7-19-9-17-21-16-6-5-13(3)14(4)18(16)22-17/h5-6,8,11-12,19H,7,9-10H2,1-4H3,(H,21,22)
• InChIKey: CZBGCKLIQYUPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.07914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5438248
• LogD (pH = 7.4): 2.784741
• Log P: 2.9118454
• 摩尔折射率: 93.7117 cm^3
• 极化性: 37.10575 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.46
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6