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

• ChemBase ID: 817041
• Molecular Formular: C14H17N3O2S2
• Molecular Mass: 323.43368
• Monoisotopic Mass: 323.0762188
• SMILES: c1(=O)cc(C(=O)NCc2nc(sc2)CSC)ccn1CC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C14H17N3O2S2/c1-3-17-5-4-10(6-13(17)18)14(19)15-7-11-8-21-12(16-11)9-20-2/h4-6,8H,3,7,9H2,1-2H3,(H,15,19)
• InChIKey: QDXWUNHWBRVFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65046024
• LogD (pH = 7.4): 0.6505098
• Log P: 0.6505104
• Molar Refractivity: 86.6284 cm^3
• Polarizability: 32.66782 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -2.04
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6