1,4,6-trimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 471802
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C15H19N3O2S2/c1-9-5-10(2)18(3)15(20)13(9)14(19)16-6-11-7-22-12(17-11)8-21-4/h5,7H,6,8H2,1-4H3,(H,16,19)
• InChIKey: VPRHSJRZRHGXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-trimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1,4,6-trimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxopyridine-3-carboxamide
• Synonyms: 1,4,6-trimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89127564
• LogD (pH = 7.4): 0.89132434
• Log P: 0.89132565
• Molar Refractivity: 92.056 cm^3
• Polarizability: 34.5013 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.74
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5