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

• ChemBase ID: 675014
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2cnccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O2/c1-12(2)18-23-16(24-26-18)11-22-17(25)14-5-6-15(21-10-14)20-9-13-4-3-7-19-8-13/h3-8,10,12H,9,11H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: SVOPJZOLQLHJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21142
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6442109
• LogD (pH = 7.4): 1.8352655
• Log P: 1.8380487
• Molar Refractivity: 99.2207 cm^3
• Polarizability: 35.96338 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