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

• ChemBase ID: 570049
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2ccc(cc2)C)cc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)20-24-18(25-27-20)12-23-19(26)16-8-9-17(22-11-16)21-10-15-6-4-14(3)5-7-15/h4-9,11,13H,10,12H2,1-3H3,(H,21,22)(H,23,26)
• InChIKey: NAMVGSMHKGTDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4507349
• LogD (pH = 7.4): 3.569859
• Log P: 3.5716226
• Molar Refractivity: 106.4188 cm^3
• Polarizability: 38.600044 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -5.89
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6