6-[(prop-2-en-1-yl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 857538
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC=C)cc1)C(C)C
• Canonical SMILES: C=CCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-4-7-16-12-6-5-11(8-17-12)14(21)18-9-13-19-15(10(2)3)22-20-13/h4-6,8,10H,1,7,9H2,2-3H3,(H,16,17)(H,18,21)
• InChIKey: NQVSNMMLGRXPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(prop-2-en-1-yl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(prop-2-en-1-ylamino)pyridine-3-carboxamide
• Synonyms: 6-(allylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9544709
• LogD (pH = 7.4): 2.0750341
• Log P: 2.0768225
• Molar Refractivity: 85.9277 cm^3
• Polarizability: 30.714512 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -4.21
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6