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

• ChemBase ID: 685925
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C15H19N3O2S2/c1-9(2)12-5-4-11(15(20)18-12)14(19)16-6-10-7-22-13(17-10)8-21-3/h4-5,7,9H,6,8H2,1-3H3,(H,16,19)(H,18,20)
• InChIKey: WBCTUXDKJQDGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3117311
• LogD (pH = 7.4): 1.3115871
• Log P: 1.3117836
• Molar Refractivity: 91.8729 cm^3
• Polarizability: 34.5013 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -2.63
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6