{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 780942
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(c(ncc1)C)CCN(Cc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)n1ccnc1)CCn1ccnc1C
• InChI: InChI=1S/C17H21N5/c1-15-19-8-10-21(15)12-11-20(2)13-16-3-5-17(6-4-16)22-9-7-18-14-22/h3-10,14H,11-13H2,1-2H3
• InChIKey: RGOOOPNJHTWIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5319762
• LogD (pH = 7.4): 0.141313
• Log P: 1.7077987
• 摩尔折射率: 98.9303 cm^3
• 极化性: 34.41572 Å^3

Provided by Chembridge

• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.88