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

• ChemBase ID: 686866
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-22(2)14-8-18(25)23(20-9-14)11-16(24)19-10-17-21-15(12-26-17)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,19,24)
• InChIKey: CEWYHLFABYMDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.129135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9865327
• LogD (pH = 7.4): 0.9865503
• Log P: 0.9865512
• Molar Refractivity: 101.2675 cm^3
• Polarizability: 38.939865 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.33
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6