2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 724393
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCNc1c(cncc1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCNc1ccncc1C
• InChI: InChI=1S/C18H17N5O2/c1-12-11-20-5-3-15(12)21-6-8-23-7-4-16-14(18(23)24)9-13(10-19)17(22-16)25-2/h3-5,7,9,11H,6,8H2,1-2H3,(H,20,21)
• InChIKey: RQQQDMVRCUUPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44244188
• LogD (pH = 7.4): 0.49483222
• Log P: 1.4270248
• Molar Refractivity: 95.3939 cm^3
• Polarizability: 34.706093 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.56
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5