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

• ChemBase ID: 249905
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1c(c(c2c(c1N)c(nc(c2)OC)N)C#N)N1CCCCC1
• Canonical SMILES: N#Cc1c(nc(c2c1cc(OC)nc2N)N)N1CCCCC1
• InChI: InChI=1S/C15H18N6O/c1-22-11-7-9-10(8-16)15(21-5-3-2-4-6-21)20-14(18)12(9)13(17)19-11/h7H,2-6H2,1H3,(H2,17,19)(H2,18,20)
• InChIKey: VTNZUROOVLDITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02348578
• PubChem SID: 164305815
• PubChem CID: 728282

CALCULATED PROPERTIES

• Acid pKa: 19.550743
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9035883
• LogD (pH = 7.4): 1.9041833
• Log P: 1.9041909
• Molar Refractivity: 87.6046 cm^3
• Polarizability: 32.29068 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%