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

• ChemBase ID: 823625
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCN(CC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)17-20-14(21-25-17)11-19-16(24)13-4-5-15(18-10-13)23-8-6-22(3)7-9-23/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,24)
• InChIKey: BPPGJQPLYDWQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188769
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.09749232
• LogD (pH = 7.4): 1.5109193
• Log P: 1.8191081
• Molar Refractivity: 97.0499 cm^3
• Polarizability: 35.439217 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.6
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5