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

• ChemBase ID: 779734
• Molecular Formular: C17H23N7O3
• Molecular Mass: 373.40962
• Monoisotopic Mass: 373.18623763
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCN2C(=O)NCC2)cc1)C(C)C
• Canonical SMILES: O=C1NCCN1CCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N7O3/c1-11(2)16-22-14(23-27-16)10-21-15(25)12-3-4-13(20-9-12)18-5-7-24-8-6-19-17(24)26/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)(H,19,26)(H,21,25)
• InChIKey: XDEQNINBLKEQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(2-oxoimidazolidin-1-yl)ethyl]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-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyridine-3-carboxamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409254
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.32207736
• LogD (pH = 7.4): 0.44957992
• Log P: 0.45148858
• Molar Refractivity: 100.6597 cm^3
• Polarizability: 36.347794 Å^3
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.71
• LOG S: -2.53
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 8