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

• ChemBase编号: 647148
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2c(nc3c(c2)cc(cc3)C)O)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)O)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-3-4-18-15(9-14)10-16(20(27)22-18)13-24-5-7-25(8-6-24)17-11-19(26)23(2)21-12-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,22,27)
• InChIKey: OWQSINSGHFGYKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.873703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58234984
• LogD (pH = 7.4): 1.1893276
• Log P: 2.1358874
• 摩尔折射率: 106.4714 cm^3
• 极化性: 40.6214 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: 1.6
• LOG S: -3.23
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3