N,3,6-trimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 490376
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C19H17N5O3/c1-10-8-13(16-11(2)23-27-18(16)20-10)19(26)24(3)9-15-21-14-7-5-4-6-12(14)17(25)22-15/h4-8H,9H2,1-3H3,(H,21,22,25)
• InChIKey: DBUATEZSTBGCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,6-trimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N,3,6-trimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: N,3,6-trimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]isoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54160213
• LogD (pH = 7.4): 0.5398359
• Log P: 0.541961
• Molar Refractivity: 100.509 cm^3
• Polarizability: 36.61318 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.26
• LOG S: -3.38
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 3