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

• ChemBase ID: 556044
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2ncccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O2/c1-12(2)18-23-16(24-26-18)11-22-17(25)13-6-7-15(20-9-13)21-10-14-5-3-4-8-19-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: NTHVNDVQQGBFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208483
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8760741
• LogD (pH = 7.4): 1.995407
• Log P: 1.9971592
• Molar Refractivity: 98.6985 cm^3
• Polarizability: 35.96415 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.39
• LOG S: -1.66
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7