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

• ChemBase ID: 833153
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCN(C)C)cc1)C(C)C
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H24N6O2/c1-11(2)16-20-14(21-24-16)10-19-15(23)12-5-6-13(18-9-12)17-7-8-22(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18)(H,19,23)
• InChIKey: AKXNUPCUOSLGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2174225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7768104
• LogD (pH = 7.4): -0.032310214
• Log P: 1.3468423
• Molar Refractivity: 94.7841 cm^3
• Polarizability: 34.323944 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.2
• LOG S: -2.65
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 8