5,6-diamino-8-(diethylamino)-2-ethyl-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile

• ChemBase ID: 249934
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(c(nc(c2c1c1c(nc2N)OC(C1)CC)N)N(CC)CC)C#N
• Canonical SMILES: CCC1Oc2c(C1)c1c(C#N)c(nc(c1c(n2)N)N)N(CC)CC
• InChI: InChI=1S/C17H22N6O/c1-4-9-7-10-12-11(8-18)16(23(5-2)6-3)21-14(19)13(12)15(20)22-17(10)24-9/h9H,4-7H2,1-3H3,(H2,19,21)(H2,20,22)
• InChIKey: NXOFKTRYGXSRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-8-(diethylamino)-2-ethyl-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC Traditional name: 5,6-diamino-8-(diethylamino)-2-ethyl-1H,2H-furo[2,3-c]2,7-naphthyridine-9-carbonitrile
• Synonyms: 5,6-diamino-8-(diethylamino)-2-ethyl-1,2-dihydrofuro[2,3-c]-2,7-naphthyridine-9-carbonitrile

Database IDs

• MDL Number: MFCD06335722
• PubChem SID: 164305844
• PubChem CID: 4962793

CALCULATED PROPERTIES

• Acid pKa: 19.539156
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7455769
• LogD (pH = 7.4): 2.7464159
• Log P: 2.7464266
• Molar Refractivity: 97.2122 cm^3
• Polarizability: 35.893974 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%