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

• ChemBase ID: 545717
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC
• InChI: InChI=1S/C13H16N4OS/c1-3-10-8-19-12(17-10)7-16-13(18)9-4-5-11(14-2)15-6-9/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,18)
• InChIKey: MMYRRTPAYWABLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0453328
• LogD (pH = 7.4): 1.1833609
• Log P: 1.1854638
• Molar Refractivity: 76.7499 cm^3
• Polarizability: 28.087296 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -4.11
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3