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

• ChemBase ID: 791917
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCn1nc(nc1C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCn1nc(nc1C)C
• InChI: InChI=1S/C16H16N6O2/c1-10-18-11(2)22(20-10)7-6-21-5-4-14-13(16(21)23)8-12(9-17)15(19-14)24-3/h4-5,8H,6-7H2,1-3H3
• InChIKey: UOCRHZZUDKCEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.274066
• LogD (pH = 7.4): 1.2749878
• Log P: 1.2749996
• Molar Refractivity: 99.4584 cm^3
• Polarizability: 32.197754 Å^3
• Polar Surface Area: 96.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -3.12
• Polar Surface Area: 98.62 Å^2
• Rotatable Bonds: 4