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

• ChemBase编号: 663189
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C13H18N6O3/c1-9-11(16-22-15-9)7-18(4)13(21)8-19-12(20)5-10(6-14-19)17(2)3/h5-6H,7-8H2,1-4H3
• InChIKey: IKXXCKDYHVUNAS-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.586311
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7531203
• LogD (pH = 7.4): -1.7531203
• Log P: -1.7531203
• 摩尔折射率: 81.3045 cm^3
• 极化性: 29.0801 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -2.04
• LOG S: -1.0
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5