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

• ChemBase ID: 754799
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: c12c(=O)n(Cc3c(c(ncc3CO)C)O)ccc1nc(c(c2)C#N)OC
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C18H16N4O4/c1-10-16(24)14(12(9-23)7-20-10)8-22-4-3-15-13(18(22)25)5-11(6-19)17(21-15)26-2/h3-5,7,23-24H,8-9H2,1-2H3
• InChIKey: XPULHZUNPQBQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.697225
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.08374283
• LogD (pH = 7.4): 0.395792
• Log P: 0.4240327
• Molar Refractivity: 94.0708 cm^3
• Polarizability: 34.836163 Å^3
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.43
• LOG S: -3.25
• Polar Surface Area: 121.26 Å^2
• Rotatable Bonds: 4