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

• ChemBase ID: 749004
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1cnc(cc1)N)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H14N6O2/c1-9(19-14(22)11-4-5-12(16)18-8-11)15-20-13(21-23-15)10-3-2-6-17-7-10/h2-9H,1H3,(H2,16,18)(H,19,22)
• InChIKey: SMLGAVTUXNGEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7610376
• LogD (pH = 7.4): 0.9539808
• Log P: 0.957086
• Molar Refractivity: 95.1939 cm^3
• Polarizability: 31.210848 Å^3
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -2.97
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 4