N-(2-methylbutan-2-yl)-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 474636
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)Cn1ncc(cc1=O)N1CCNCC1)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-4-15(2,3)18-13(21)11-20-14(22)9-12(10-17-20)19-7-5-16-6-8-19/h9-10,16H,4-8,11H2,1-3H3,(H,18,21)
• InChIKey: YPZNIRRLVHZSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylbutan-2-yl)-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-methylbutan-2-yl)-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(1,1-dimethylpropyl)-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.197577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4875722
• LogD (pH = 7.4): -1.9969743
• Log P: -0.46240315
• 摩尔折射率: 86.4403 cm^3
• 极化性: 32.488792 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.61
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5