6-methyl-2-(oxan-4-yl)-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 792650
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(CN(CC2)C2CCOCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c[nH]nc1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-12-17(18-23-19(27-24-18)13-9-21-22-10-13)16-2-5-25(11-14(16)8-20-12)15-3-6-26-7-4-15/h8-10,15H,2-7,11H2,1H3,(H,21,22)
• InChIKey: KXSPLHPRRPGCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(oxan-4-yl)-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 6-methyl-2-(oxan-4-yl)-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 6-methyl-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-2-(tetrahydro-2H-pyran-4-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.168206
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2101061
• LogD (pH = 7.4): 0.5760764
• Log P: 1.0644763
• Molar Refractivity: 123.6366 cm^3
• Polarizability: 39.104836 Å^3
• Polar Surface Area: 92.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.44
• LOG S: -1.23
• Polar Surface Area: 92.96 Å^2
• Rotatable Bonds: 3