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

• ChemBase ID: 442010
• Molecular Formular: C17H22N8O2
• Molecular Mass: 370.40898
• Monoisotopic Mass: 370.18657198
• SMILES: c1(nc([nH]n1)C)C(Nc1ncc(C(=O)NCc2nc(on2)C(C)C)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC(c1n[nH]c(n1)C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H22N8O2/c1-9(2)17-22-14(25-27-17)8-19-16(26)12-5-6-13(18-7-12)20-10(3)15-21-11(4)23-24-15/h5-7,9-10H,8H2,1-4H3,(H,18,20)(H,19,26)(H,21,23,24)
• InChIKey: SZMQEMNJJJSDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0273695
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8365614
• LogD (pH = 7.4): 1.9326383
• Log P: 1.9440135
• Molar Refractivity: 102.6844 cm^3
• Polarizability: 36.45883 Å^3
• Polar Surface Area: 134.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.7
• LOG S: -2.5
• Polar Surface Area: 134.51 Å^2
• Rotatable Bonds: 7