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

• ChemBase ID: 671781
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2ccccc2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-2-16-13-25-18(23-16)12-22-19(24)15-8-9-17(21-11-15)20-10-14-6-4-3-5-7-14/h3-9,11,13H,2,10,12H2,1H3,(H,20,21)(H,22,24)
• InChIKey: HDIZSBOZBPWWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.325892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7903826
• LogD (pH = 7.4): 2.90819
• Log P: 2.909937
• Molar Refractivity: 101.3625 cm^3
• Polarizability: 37.646393 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.42
• LOG S: -5.99
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6