1,8-diamino-3,6-diethoxy-2,7-naphthyridine-4-carbonitrile

• ChemBase ID: 249915
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c12c(nc(c(c2cc(nc1N)OCC)C#N)OCC)N
• Canonical SMILES: CCOc1nc(N)c2c(c1)c(C#N)c(nc2N)OCC
• InChI: InChI=1S/C13H15N5O2/c1-3-19-9-5-7-8(6-14)13(20-4-2)18-12(16)10(7)11(15)17-9/h5H,3-4H2,1-2H3,(H2,15,17)(H2,16,18)
• InChIKey: KKBWUHOMTKEDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diamino-3,6-diethoxy-2,7-naphthyridine-4-carbonitrile
• IUPAC Traditional name: 1,8-diamino-3,6-diethoxy-2,7-naphthyridine-4-carbonitrile
• Synonyms: 1,8-diamino-3,6-diethoxy-2,7-naphthyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD02358956
• PubChem SID: 164305825
• PubChem CID: 730230

CALCULATED PROPERTIES

• Acid pKa: 18.832594
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.501403
• LogD (pH = 7.4): 1.5017214
• Log P: 1.5017256
• Molar Refractivity: 76.9944 cm^3
• Polarizability: 28.886936 Å^3
• Polar Surface Area: 120.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%