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

• ChemBase编号: 724506
• 分子式: C13H18N6O2S2
• 平均质量: 354.45102
• 单一同位素质量: 354.09326585
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCSc1c(nns1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCSc1snnc1C
• InChI: InChI=1S/C13H18N6O2S2/c1-9-13(23-17-16-9)22-5-4-14-11(20)8-19-12(21)6-10(7-15-19)18(2)3/h6-7H,4-5,8H2,1-3H3,(H,14,20)
• InChIKey: YBJHRFUQVWOUJD-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-methyl-1,2,3-thiadiazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.531656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44660178
• LogD (pH = 7.4): -0.44660053
• Log P: -0.44660047
• 摩尔折射率: 92.4558 cm^3
• 极化性: 33.94484 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.03
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7