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

• ChemBase ID: 574066
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CC)CC)cc1)C(C)C
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)CC
• InChI: InChI=1S/C16H23N5O2/c1-5-21(6-2)14-8-7-12(9-17-14)15(22)18-10-13-19-16(11(3)4)23-20-13/h7-9,11H,5-6,10H2,1-4H3,(H,18,22)
• InChIKey: CWVNLEDUXJDKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.194684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6000364
• LogD (pH = 7.4): 2.6900506
• Log P: 2.6913345
• Molar Refractivity: 90.497 cm^3
• Polarizability: 32.793903 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -4.33
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3