{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 517905
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1c(c(cc2c1cc(cc2)C)CN(Cc1ncncc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN(Cc1ccncn1)C
• InChI: InChI=1S/C24H24N4O/c1-17-4-5-19-13-20(14-28(2)15-21-10-11-25-16-26-21)24(27-23(19)12-17)18-6-8-22(29-3)9-7-18/h4-13,16H,14-15H2,1-3H3
• InChIKey: YVMMGQUPUAXMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.645341
• LogD (pH = 7.4): 4.1328325
• Log P: 4.343558
• 摩尔折射率: 115.5453 cm^3
• 极化性: 47.151833 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.77
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6