2-methoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 713381
• Molecular Formular: C14H12N6O2
• Molecular Mass: 296.28408
• Monoisotopic Mass: 296.10217365
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nc([nH]n1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1n[nH]c(n1)C
• InChI: InChI=1S/C14H12N6O2/c1-8-16-12(19-18-8)7-20-4-3-11-10(14(20)21)5-9(6-15)13(17-11)22-2/h3-5H,7H2,1-2H3,(H,16,18,19)
• InChIKey: XFRBUQWHXRULSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -2.71
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.1255308
• LogD (pH = 7.4): 1.1193516
• Log P: 1.1289088
• Molar Refractivity: 79.6523 cm^3
• Polarizability: 28.613972 Å^3
• Polar Surface Area: 107.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.041903
• H Acceptors: 6