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

• ChemBase ID: 385432
• Molecular Formular: C16H20N4OS2
• Molecular Mass: 348.4862
• Monoisotopic Mass: 348.10785328
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C16H20N4OS2/c1-2-12-10-23-15(20-12)8-18-16(21)11-3-4-14(17-7-11)19-13-5-6-22-9-13/h3-4,7,10,13H,2,5-6,8-9H2,1H3,(H,17,19)(H,18,21)
• InChIKey: WPVYYHYDVDPBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7015487
• LogD (pH = 7.4): 1.8204904
• Log P: 1.8222568
• Molar Refractivity: 96.4916 cm^3
• Polarizability: 35.937775 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: 2.5
• LOG S: -5.62
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5