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

• ChemBase ID: 857239
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CCC1
• InChI: InChI=1S/C16H20N4OS/c1-2-12-10-22-15(20-12)9-18-16(21)11-6-7-14(17-8-11)19-13-4-3-5-13/h6-8,10,13H,2-5,9H2,1H3,(H,17,19)(H,18,21)
• InChIKey: AQAXZQBLXPUMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9728575
• LogD (pH = 7.4): 2.093796
• Log P: 2.095597
• Molar Refractivity: 88.5621 cm^3
• Polarizability: 32.8714 Å^3
• Polar Surface Area: 66.91 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: 2.89
• LOG S: -5.23
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5