7-benzyl-1,3-dihydroxy-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase ID: 184015
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(c(c(nc1O)O)C#N)CCN(C2)Cc1ccccc1
• Canonical SMILES: N#Cc1c(O)nc(c2c1CCN(C2)Cc1ccccc1)O
• InChI: InChI=1S/C16H15N3O2/c17-8-13-12-6-7-19(9-11-4-2-1-3-5-11)10-14(12)16(21)18-15(13)20/h1-5H,6-7,9-10H2,(H2,18,20,21)
• InChIKey: DANKXIMLBSJVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-1,3-dihydroxy-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC Traditional name: 7-benzyl-1,3-dihydroxy-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

Database IDs

• PubChem SID: 164239925
• PubChem CID: 928537

CALCULATED PROPERTIES

• Acid pKa: 9.150868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8683177
• LogD (pH = 7.4): 2.5174563
• Log P: 2.7456453
• Molar Refractivity: 80.6764 cm^3
• Polarizability: 30.153727 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds