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

• ChemBase ID: 759124
• Molecular Formular: C13H18N6O2S2
• Molecular Mass: 354.45102
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-[5-(isopropylthio)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.195373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8521935
• LogD (pH = 7.4): 0.8515391
• Log P: 0.8522019
• Molar Refractivity: 95.2162 cm^3
• Polarizability: 34.02345 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -3.05
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6