N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 514073
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(C(=O)NCc2nc(cs2)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C12H13N3O2S/c1-2-9-7-18-11(15-9)6-14-12(17)8-3-4-10(16)13-5-8/h3-5,7H,2,6H2,1H3,(H,13,16)(H,14,17)
• InChIKey: CGLPBNPYZJMNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15685901
• LogD (pH = 7.4): 0.15673651
• Log P: 0.1569876
• Molar Refractivity: 69.1298 cm^3
• Polarizability: 25.85989 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.29
• LOG S: -2.68
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4