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

• ChemBase编号: 782199
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H24N6O3/c1-11(2)16-18-13(19-25-16)6-7-21(5)15(24)10-22-14(23)8-12(9-17-22)20(3)4/h8-9,11H,6-7,10H2,1-5H3
• InChIKey: XPZUFORIZIUVRC-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-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylacetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.644275
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5893576
• LogD (pH = 7.4): 0.5893577
• Log P: 0.5893577
• 摩尔折射率: 95.3329 cm^3
• 极化性: 34.55043 Å^3
• 极化表面积: 95.14 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: 0
• Log P: -1.64
• LOG S: -1.65
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7