5-(2,6-dimethoxyphenyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 322533
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(Cc1ccc(c2c1cccn2)OC)C)OC
• InChI: InChI=1S/C23H23N5O3/c1-28(14-15-10-11-20(31-4)22-16(15)7-6-12-24-22)23-26-17(13-25-27-23)21-18(29-2)8-5-9-19(21)30-3/h5-13H,14H2,1-4H3
• InChIKey: KUFFTHGQWALJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-1,2,4-triazin-3-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 82.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.68

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.2985353
• LogD (pH = 7.4): 3.2989793
• Log P: 3.298985
• 摩尔折射率: 119.6479 cm^3
• 极化性: 47.216656 Å^3
• 极化表面积: 82.49 Å^2