5-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 834006
• Molecular Formular: C13H15N3O3S2
• Molecular Mass: 325.4065
• Monoisotopic Mass: 325.05548336
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C13H15N3O3S2/c1-19-11-5-14-9(3-10(11)17)13(18)15-4-8-6-21-12(16-8)7-20-2/h3,5-6H,4,7H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: APHNGKXEMMDUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: 5-methoxy-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38537315
• LogD (pH = 7.4): 0.38007912
• Log P: 0.3854918
• Molar Refractivity: 84.5789 cm^3
• Polarizability: 31.569035 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -2.3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6