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

• ChemBase ID: 249908
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(c(c2c(c1N)c(nc(c2)OCC)N)C#N)N1CCOCC1
• Canonical SMILES: CCOc1nc(N)c2c(c1)c(C#N)c(nc2N)N1CCOCC1
• InChI: InChI=1S/C15H18N6O2/c1-2-23-11-7-9-10(8-16)15(21-3-5-22-6-4-21)20-14(18)12(9)13(17)19-11/h7H,2-6H2,1H3,(H2,17,19)(H2,18,20)
• InChIKey: VCNJIYWLMVPTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02348577
• PubChem SID: 164305818
• PubChem CID: 728280

CALCULATED PROPERTIES

• Acid pKa: 19.54043
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1915809
• LogD (pH = 7.4): 1.1921253
• Log P: 1.1921322
• Molar Refractivity: 89.2857 cm^3
• Polarizability: 32.99472 Å^3
• Polar Surface Area: 123.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%