(1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase编号: 837780
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1n(cnc1)CC)C
• Canonical SMILES: CCn1cncc1CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H19N5/c1-3-20-11-16-8-12(20)9-19(2)10-15-17-13-6-4-5-7-14(13)18-15/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
• InChIKey: FGXZBPJGROMJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[(3-ethylimidazol-4-yl)methyl]methylamine
• 别名: (1H-benzimidazol-2-ylmethyl)[(1-ethyl-1H-imidazol-5-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.4804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4157107
• LogD (pH = 7.4): 1.324656
• Log P: 1.3805555
• 摩尔折射率: 79.9284 cm^3
• 极化性: 31.729929 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.62
• LOG S: -1.54
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5