N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 620010
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2nnc(N(Cc3c4c(nccc4)c(cc3)OC)C)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C20H20N6O/c1-25-12-11-22-20(25)16-7-9-18(24-23-16)26(2)13-14-6-8-17(27-3)19-15(14)5-4-10-21-19/h4-12H,13H2,1-3H3
• InChIKey: ZJHWOLRPOHSJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7161968
• LogD (pH = 7.4): 2.7185578
• Log P: 2.7185879
• 摩尔折射率: 116.0847 cm^3
• 极化性: 40.95872 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.82
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5