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

• ChemBase编号: 828155
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-6-12(2)17(13(3)7-11)19-15(22)10-21-16(23)8-14(9-18-21)20(4)5/h6-9H,10H2,1-5H3,(H,19,22)
• InChIKey: FKXMSGIXXMZKBB-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-(2,4,6-trimethylphenyl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-mesitylacetamide

理论计算性质

JChem

• Acid pKa: 11.697618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0548751
• LogD (pH = 7.4): 2.054854
• Log P: 2.0548759
• 摩尔折射率: 94.0373 cm^3
• 极化性: 33.65956 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4