2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 825705
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1nc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(n1)CNC(=O)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C15H22N6O3/c1-10(2)5-12-18-14(24-19-12)8-16-13(22)9-21-15(23)6-11(7-17-21)20(3)4/h6-7,10H,5,8-9H2,1-4H3,(H,16,22)
• InChIKey: PCAFHPUPVPIXAL-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-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.333999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35449883
• LogD (pH = 7.4): 0.3544943
• Log P: 0.35449892
• 摩尔折射率: 90.3119 cm^3
• 极化性: 32.722862 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.91
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 7