1,8-diamino-6-methoxy-3-(morpholin-4-yl)-2,7-naphthyridine-4-carbonitrile

• ChemBase ID: 249906
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: n1c(c(c2c(c1N)c(nc(c2)OC)N)C#N)N1CCOCC1
• Canonical SMILES: N#Cc1c(nc(c2c1cc(OC)nc2N)N)N1CCOCC1
• InChI: InChI=1S/C14H16N6O2/c1-21-10-6-8-9(7-15)14(20-2-4-22-5-3-20)19-13(17)11(8)12(16)18-10/h6H,2-5H2,1H3,(H2,16,18)(H2,17,19)
• InChIKey: WZGPSZKVSSSQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diamino-6-methoxy-3-(morpholin-4-yl)-2,7-naphthyridine-4-carbonitrile
• IUPAC Traditional name: 1,8-diamino-6-methoxy-3-(morpholin-4-yl)-2,7-naphthyridine-4-carbonitrile
• Synonyms: 1,8-diamino-6-methoxy-3-morpholin-4-yl-2,7-naphthyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD02348576
• PubChem SID: 164305816
• PubChem CID: 3000089

CALCULATED PROPERTIES

• Acid pKa: 19.54339
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.8347436
• LogD (pH = 7.4): 0.83531696
• Log P: 0.8353243
• Molar Refractivity: 84.5371 cm^3
• Polarizability: 31.157856 Å^3
• Polar Surface Area: 123.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%