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

• ChemBase ID: 684213
• Molecular Formular: C17H22N8O2
• Molecular Mass: 370.40898
• Monoisotopic Mass: 370.18657198
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(Cn2ncnc2)C)cc1)C(C)C
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H22N8O2/c1-11(2)17-23-15(24-27-17)7-20-16(26)13-4-5-14(19-6-13)22-12(3)8-25-10-18-9-21-25/h4-6,9-12H,7-8H2,1-3H3,(H,19,22)(H,20,26)
• InChIKey: TYONSJCJDIKJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211446
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.016983
• LogD (pH = 7.4): 1.1362743
• Log P: 1.13804
• Molar Refractivity: 113.3503 cm^3
• Polarizability: 36.45982 Å^3
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.62
• LOG S: -2.43
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 8