{3-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2,2-dimethylpropyl}dimethylamine

• ChemBase编号: 697654
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(n(cnc1c1ccccc1)CC(CN(C)C)(C)C)c1ncc[nH]1
• Canonical SMILES: CN(CC(Cn1cnc(c1c1ncc[nH]1)c1ccccc1)(C)C)C
• InChI: InChI=1S/C19H25N5/c1-19(2,12-23(3)4)13-24-14-22-16(15-8-6-5-7-9-15)17(24)18-20-10-11-21-18/h5-11,14H,12-13H2,1-4H3,(H,20,21)
• InChIKey: RGRYKFBXJADEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2,2-dimethylpropyl}dimethylamine
• IUPAC传统名: {3-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]-2,2-dimethylpropyl}dimethylamine
• 别名: N,N,2,2-tetramethyl-3-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 12.027465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80781406
• LogD (pH = 7.4): 0.70973307
• Log P: 2.9881084
• 摩尔折射率: 108.2514 cm^3
• 极化性: 39.5951 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: 2.93
• LOG S: -3.05
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6