2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-methyl-1H-1,2,4-triazol-1-yl)-6-methylpyridine

• ChemBase ID: 613139
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c1(n(nc(n1)C)c1nc(ccc1)C)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C17H16N6O/c1-9-6-5-7-14(18-9)23-16(20-12(4)21-23)13-8-10(2)19-17-15(13)11(3)22-24-17/h5-8H,1-4H3
• InChIKey: GDRWUSVXYSUOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-methyl-1H-1,2,4-triazol-1-yl)-6-methylpyridine
• IUPAC Traditional name: 2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-methyl-1,2,4-triazol-1-yl)-6-methylpyridine
• Synonyms: 3,6-dimethyl-4-[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]isoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5612044
• LogD (pH = 7.4): 2.5615005
• Log P: 2.5615041
• Molar Refractivity: 100.8163 cm^3
• Polarizability: 34.235306 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.19
• LOG S: -3.41
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 2