N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6,7-dimethoxy-N,4-dimethylquinolin-2-amine

• ChemBase编号: 315135
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(N(Cc2n(ccn2)CC)C)cc(c2c1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2nc(cc(c2cc1OC)C)N(Cc1nccn1CC)C
• InChI: InChI=1S/C19H24N4O2/c1-6-23-8-7-20-19(23)12-22(3)18-9-13(2)14-10-16(24-4)17(25-5)11-15(14)21-18/h7-11H,6,12H2,1-5H3
• InChIKey: DBRLSAJICBHVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6,7-dimethoxy-N,4-dimethylquinolin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-6,7-dimethoxy-N,4-dimethylquinolin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6,7-dimethoxy-N,4-dimethylquinolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3554956
• LogD (pH = 7.4): 3.094748
• Log P: 3.2911344
• 摩尔折射率: 99.2287 cm^3
• 极化性: 38.565884 Å^3
• 极化表面积: 52.41 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.78
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6