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

• ChemBase ID: 249932
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c(nc(c2c1c1c(nc2N)OC(C1)CC)N)N1CCCCC1)C#N
• Canonical SMILES: CCC1Oc2c(C1)c1c(C#N)c(nc(c1c(n2)N)N)N1CCCCC1
• InChI: InChI=1S/C18H22N6O/c1-2-10-8-11-13-12(9-19)17(24-6-4-3-5-7-24)22-15(20)14(13)16(21)23-18(11)25-10/h10H,2-8H2,1H3,(H2,20,22)(H2,21,23)
• InChIKey: MYWZRGQQWJZCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335201
• PubChem SID: 164305842
• PubChem CID: 3457193

CALCULATED PROPERTIES

• Acid pKa: 19.538279
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.88233
• LogD (pH = 7.4): 2.883166
• Log P: 2.8831768
• Molar Refractivity: 99.857 cm^3
• Polarizability: 37.00722 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%