methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl][(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 430917
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1nc([nH]c1)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(cc2)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H19N5/c1-10-4-5-13-14(6-10)19-15(18-13)9-20(3)8-12-7-16-11(2)17-12/h4-7H,8-9H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: KMTXFKVFARZDAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5980283
• 摩尔折射率: 79.3653 cm^3
• 极化性: 31.651932 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.741994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.114041135
• LogD (pH = 7.4): 1.4851847

Provided by Chembridge

• Log P: 1.76
• LOG S: -1.66
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2