N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 338478
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C17H22N4O2S/c1-2-3-13-8-15(23-21-13)10-19-17(22)12-4-5-16(18-9-12)20-14-6-7-24-11-14/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,18,20)(H,19,22)
• InChIKey: BXUHIOKQORVREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• Synonyms: N-[(3-propyl-5-isoxazolyl)methyl]-6-(tetrahydro-3-thienylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6988063
• LogD (pH = 7.4): 1.8176475
• Log P: 1.8194127
• Molar Refractivity: 97.8767 cm^3
• Polarizability: 35.98776 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -5.57
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5