5-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 467710
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-3-4-18-17(9-14)19(26)10-15(22-18)13-24-5-7-25(8-6-24)16-11-20(27)23(2)21-12-16/h3-4,9-12H,5-8,13H2,1-2H3,(H,22,26)
• InChIKey: RWZUXXDIVUFUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.243781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60431534
• LogD (pH = 7.4): 1.5719919
• Log P: 1.6229017
• 摩尔折射率: 105.6357 cm^3
• 极化性: 40.62022 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.41
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3