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

• ChemBase ID: 249907
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1c(c(c2c(c1N)c(nc(c2)OCC)N)C#N)N1CCCCC1
• Canonical SMILES: CCOc1nc(N)c2c(c1)c(C#N)c(nc2N)N1CCCCC1
• InChI: InChI=1S/C16H20N6O/c1-2-23-12-8-10-11(9-17)16(22-6-4-3-5-7-22)21-15(19)13(10)14(18)20-12/h8H,2-7H2,1H3,(H2,18,20)(H2,19,21)
• InChIKey: HDSGBFAXQQJPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02348579
• PubChem SID: 164305817
• PubChem CID: 728284

CALCULATED PROPERTIES

• Acid pKa: 19.547783
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2604258
• LogD (pH = 7.4): 2.2609916
• Log P: 2.2609987
• Molar Refractivity: 92.3532 cm^3
• Polarizability: 34.131493 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%