2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 777664
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C17H21ClN6O2/c1-22-7-9-23(10-8-22)17-13(3-2-6-19-17)11-20-15(25)12-24-16(26)5-4-14(18)21-24/h2-6H,7-12H2,1H3,(H,20,25)
• InChIKey: IIMUWKBMYJSDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.386099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6816936
• LogD (pH = 7.4): 0.004627637
• Log P: 0.31378767
• 摩尔折射率: 101.6929 cm^3
• 极化性: 37.54805 Å^3
• 极化表面积: 81.14 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: 1
• Log P: -0.57
• LOG S: -2.77
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5