2-methyl-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline

• ChemBase编号: 686332
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1nc(c2c3c(nc(cc3)C)ccc2)ccc1N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C19H21N5/c1-14-6-7-16-15(4-3-5-17(16)20-14)18-8-9-19(22-21-18)24-12-10-23(2)11-13-24/h3-9H,10-13H2,1-2H3
• InChIKey: NAMLZORVRQQEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline
• IUPAC传统名: 2-methyl-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline
• 别名: 2-methyl-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6984476
• LogD (pH = 7.4): 2.3642147
• Log P: 2.6475248
• 摩尔折射率: 97.8336 cm^3
• 极化性: 39.119415 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.23
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2