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

• ChemBase编号: 860332
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)Cn1ncc(cc1=O)N(C)C)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-6-13(2,3)15-11(18)9-17-12(19)7-10(8-14-17)16(4)5/h7-8H,6,9H2,1-5H3,(H,15,18)
• InChIKey: NWPTWZDITMFCNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07352483
• LogD (pH = 7.4): 0.073525205
• Log P: 0.07352521
• 摩尔折射率: 75.6849 cm^3
• 极化性: 28.008793 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5