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

• ChemBase编号: 520450
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-19(2)14-9-16(22)21(18-10-14)12-17(23)20(3)11-13-6-5-7-15(8-13)24-4/h5-10H,11-12H2,1-4H3
• InChIKey: MOEPVYJNTQGEQL-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-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methyl-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.603026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0734093
• LogD (pH = 7.4): 1.0734094
• Log P: 1.0734094
• 摩尔折射率: 99.6235 cm^3
• 极化性: 36.94114 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6