{2-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-1-(2-methylphenyl)ethyl}dimethylamine

• ChemBase编号: 674187
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n(CC(c2c(C)cccc2)N(C)C)ccn1)c1nc[nH]c1
• Canonical SMILES: CN(C(c1ccccc1C)Cn1ccnc1c1c[nH]cn1)C
• InChI: InChI=1S/C17H21N5/c1-13-6-4-5-7-14(13)16(21(2)3)11-22-9-8-19-17(22)15-10-18-12-20-15/h4-10,12,16H,11H2,1-3H3,(H,18,20)
• InChIKey: DIGHAJRRMXJTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-1-(2-methylphenyl)ethyl}dimethylamine
• IUPAC传统名: {2-[2-(1H-imidazol-4-yl)imidazol-1-yl]-1-(2-methylphenyl)ethyl}dimethylamine
• 别名: 2-(1H,1'H-2,4'-biimidazol-1-yl)-N,N-dimethyl-1-(2-methylphenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.307836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7085103
• LogD (pH = 7.4): 1.0590191
• Log P: 2.6869085
• 摩尔折射率: 98.937 cm^3
• 极化性: 34.423347 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: 2.68
• LOG S: -2.63
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5