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

• ChemBase编号: 479369
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C17H23N5/c1-4-22-11-9-18-16(22)12-21(3)10-8-15-19-14-7-5-6-13(2)17(14)20-15/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,19,20)
• InChIKey: GEIGRFBTGBYKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31513524
• LogD (pH = 7.4): 2.0725467
• Log P: 2.284155
• 摩尔折射率: 89.1185 cm^3
• 极化性: 35.262016 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: 2.71
• LOG S: -2.67
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6