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

• ChemBase编号: 314870
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(c(nc2c(c1)cc(cc2)C)OCc1c(C)cccc1)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1OCc1ccccc1C)Cc1cnn(c1)C
• InChI: InChI=1S/C25H28N4O/c1-18-9-10-24-22(11-18)12-23(16-28(3)14-20-13-26-29(4)15-20)25(27-24)30-17-21-8-6-5-7-19(21)2/h5-13,15H,14,16-17H2,1-4H3
• InChIKey: HKXAXUPZEBNIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• IUPAC传统名: methyl({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-{6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9482815
• LogD (pH = 7.4): 5.280041
• Log P: 5.4127326
• 摩尔折射率: 133.5097 cm^3
• 极化性: 47.855343 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.5
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7