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

• ChemBase ID: 862731
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H21N5O3S/c1-2-12-11-25-15(19-12)9-17-14(22)10-21-16(23)7-13(8-18-21)20-3-5-24-6-4-20/h7-8,11H,2-6,9-10H2,1H3,(H,17,22)
• InChIKey: LXYFCXHRTBAASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.920329
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43324414
• LogD (pH = 7.4): -0.43312165
• Log P: -0.4331189
• Molar Refractivity: 94.7962 cm^3
• Polarizability: 35.35501 Å^3
• Polar Surface Area: 87.13 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: -1.27
• LOG S: -2.07
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6