{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 317789
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1ncc[nH]1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C24H26N4O2/c1-16-6-5-7-17-12-19(14-28(2)15-22-25-10-11-26-22)24(27-23(16)17)18-8-9-20(29-3)21(13-18)30-4/h5-13H,14-15H2,1-4H3,(H,25,26)
• InChIKey: PTHWBIYDDULLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolinyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.464936
• LogD (pH = 7.4): 3.7868302
• Log P: 3.9826214
• 摩尔折射率: 118.1482 cm^3
• 极化性: 48.225124 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.97
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7