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

• ChemBase编号: 527606
• 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(Cc1n[nH]cc1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C24H26N4O2/c1-16-6-5-7-17-12-19(14-28(2)15-20-10-11-25-27-20)24(26-23(16)17)18-8-9-21(29-3)22(13-18)30-4/h5-13H,14-15H2,1-4H3,(H,25,27)
• InChIKey: GDCIPWVUIVHDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4811804
• LogD (pH = 7.4): 4.092774
• Log P: 4.413581
• 摩尔折射率: 119.0316 cm^3
• 极化性: 48.217873 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: 3.58
• LOG S: -4.18
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7