N-ethyl-6-(2-methoxyquinolin-3-yl)pyridazin-3-amine

• ChemBase编号: 445332
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1nnc(NCC)cc1
• Canonical SMILES: CCNc1ccc(nn1)c1cc2ccccc2nc1OC
• InChI: InChI=1S/C16H16N4O/c1-3-17-15-9-8-14(19-20-15)12-10-11-6-4-5-7-13(11)18-16(12)21-2/h4-10H,3H2,1-2H3,(H,17,20)
• InChIKey: ITZYTIMSBUQINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(2-methoxyquinolin-3-yl)pyridazin-3-amine
• IUPAC传统名: N-ethyl-6-(2-methoxyquinolin-3-yl)pyridazin-3-amine
• 别名: N-ethyl-6-(2-methoxyquinolin-3-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.243687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8242753
• LogD (pH = 7.4): 2.8273246
• Log P: 2.8273637
• 摩尔折射率: 84.4825 cm^3
• 极化性: 33.518024 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.31
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4