({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 606322
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1n(c(c(c1)CNCc1c(nc2c(c1)cc(c(c2)OC)OC)OCc1ccc(cc1)C)C)C
• Canonical SMILES: COc1cc2nc(OCc3ccc(cc3)C)c(cc2cc1OC)CNCc1cnn(c1C)C
• InChI: InChI=1S/C26H30N4O3/c1-17-6-8-19(9-7-17)16-33-26-21(13-27-14-22-15-28-30(3)18(22)2)10-20-11-24(31-4)25(32-5)12-23(20)29-26/h6-12,15,27H,13-14,16H2,1-5H3
• InChIKey: ANUCUZASDSALDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)[(1,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: ({6,7-dimethoxy-2-[(4-methylbenzyl)oxy]-3-quinolinyl}methyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0669537
• LogD (pH = 7.4): 3.7905138
• Log P: 4.400482
• 摩尔折射率: 141.2499 cm^3
• 极化性: 50.99168 Å^3
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.44
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 7