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

• ChemBase ID: 762470
• Molecular Formular: C20H21N7O2
• Molecular Mass: 391.42644
• Monoisotopic Mass: 391.17567295
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2nc3c([nH]2)cccc3)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1nc2c([nH]1)cccc2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H21N7O2/c1-12(2)20-26-18(27-29-20)11-23-19(28)13-7-8-16(21-9-13)22-10-17-24-14-5-3-4-6-15(14)25-17/h3-9,12H,10-11H2,1-2H3,(H,21,22)(H,23,28)(H,24,25)
• InChIKey: GCPILGHQBNPTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.5611348
• Log P: 2.5646858
• Molar Refractivity: 109.6151 cm^3
• Polarizability: 41.149563 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.475609
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3241298

供应商提供(Chembridge)

• Log P: 2.34
• LOG S: -4.05
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 3