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

• ChemBase编号: 746765
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)CC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(Cn1cnc(c1c1ccncc1)c1ccccc1)(C)C)C
• InChI: InChI=1S/C21H26N4/c1-21(2,14-24(3)4)15-25-16-23-19(17-8-6-5-7-9-17)20(25)18-10-12-22-13-11-18/h5-13,16H,14-15H2,1-4H3
• InChIKey: MZDGCLFAMBGFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19647816
• LogD (pH = 7.4): 1.2360508
• Log P: 3.5113611
• 摩尔折射率: 103.1743 cm^3
• 极化性: 42.654354 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.34
• LOG S: -3.49
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6