2-methoxy-5-oxo-6-[2-(pyrazin-2-yl)ethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 608931
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1nccnc1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1cnccn1
• InChI: InChI=1S/C16H13N5O2/c1-23-15-11(9-17)8-13-14(20-15)3-7-21(16(13)22)6-2-12-10-18-4-5-19-12/h3-5,7-8,10H,2,6H2,1H3
• InChIKey: SQUYABNJBKNMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.46438545
• LogD (pH = 7.4): 0.46438977
• Log P: 0.46438983
• Molar Refractivity: 82.7028 cm^3
• Polarizability: 30.925228 Å^3
• Polar Surface Area: 92.0 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: 1.47
• LOG S: -2.96
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4