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

• ChemBase编号: 740526
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1(c(ncc1)C)c1c(CNCc2nc3c([nH]2)c(c(cc3)C)C)cccc1
• Canonical SMILES: Cc1nccn1c1ccccc1CNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C21H23N5/c1-14-8-9-18-21(15(14)2)25-20(24-18)13-22-12-17-6-4-5-7-19(17)26-11-10-23-16(26)3/h4-11,22H,12-13H2,1-3H3,(H,24,25)
• InChIKey: XQHKOFXHISRSPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37405768
• LogD (pH = 7.4): 2.868697
• Log P: 3.5285645
• 摩尔折射率: 114.6276 cm^3
• 极化性: 41.9106 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.31
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5