6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 863734
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC(O)CO
• Canonical SMILES: OCC(Cn1ccc2c(c1=O)cc(c(n2)OC)C#N)O
• InChI: InChI=1S/C13H13N3O4/c1-20-12-8(5-14)4-10-11(15-12)2-3-16(13(10)19)6-9(18)7-17/h2-4,9,17-18H,6-7H2,1H3
• InChIKey: JCQDHXUEFRHWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46366003
• LogD (pH = 7.4): -0.46366015
• Log P: -0.46366003
• Molar Refractivity: 70.4816 cm^3
• Polarizability: 26.277695 Å^3
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -1.92
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 4