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

• ChemBase编号: 580832
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c([nH]c2c1cccc2)CCN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H21N5/c1-3-21-11-9-17-16(21)12-20(2)10-8-15-18-13-6-4-5-7-14(13)19-15/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,18,19)
• InChIKey: WTQAPVMQVHCOFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.436568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03482808
• LogD (pH = 7.4): 1.5799196
• Log P: 1.7707335
• 摩尔折射率: 84.0773 cm^3
• 极化性: 33.49617 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.25
• LOG S: -2.18
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6