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

• ChemBase ID: 249922
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c12nc(c3c(c(c(nc3N)N(CC)CC)C#N)c2CC(=O)N1C)N
• Canonical SMILES: CCN(c1nc(N)c2c(c1C#N)c1CC(=O)N(c1nc2N)C)CC
• InChI: InChI=1S/C16H19N7O/c1-4-23(5-2)16-9(7-17)11-8-6-10(24)22(3)15(8)20-13(18)12(11)14(19)21-16/h4-6H2,1-3H3,(H2,18,20)(H2,19,21)
• InChIKey: PUXBGEWLCMPKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-8-(diethylamino)-3-methyl-2-oxo-1H,2H,3H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC Traditional name: 5,6-diamino-8-(diethylamino)-3-methyl-2-oxo-1H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• Synonyms: 5,6-diamino-8-(diethylamino)-3-methyl-2-oxo-2,3-dihydro-1H-pyrrolo[2,3-c]-2,7-naphthyridine-9-carbonitrile

Database IDs

• MDL Number: MFCD06660841
• PubChem SID: 164305832
• PubChem CID: 4962789

CALCULATED PROPERTIES

• Acid pKa: 12.083544
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8876905
• LogD (pH = 7.4): 0.8879697
• Log P: 0.8879823
• Molar Refractivity: 95.1394 cm^3
• Polarizability: 34.65435 Å^3
• Polar Surface Area: 125.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%