2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 759124
• 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)Nc1sc(nn1)SC(C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1nnc(s1)SC(C)C
• InChI: InChI=1S/C13H18N6O2S2/c1-8(2)22-13-17-16-12(23-13)15-10(20)7-19-11(21)5-9(6-14-19)18(3)4/h5-6,8H,7H2,1-4H3,(H,15,16,20)
• InChIKey: JNKOMVKNYICEEP-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-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-[5-(isopropylthio)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.195373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8521935
• LogD (pH = 7.4): 0.8515391
• Log P: 0.8522019
• 摩尔折射率: 95.2162 cm^3
• 极化性: 34.02345 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.05
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6