2-amino-4-(furan-3-yl)-6-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 621216
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12c(c(c(nc1CCN(C2)CC(C)C)N)C#N)c1cocc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cocc1)CN(CC2)CC(C)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)8-21-5-3-15-14(9-21)16(12-4-6-22-10-12)13(7-18)17(19)20-15/h4,6,10-11H,3,5,8-9H2,1-2H3,(H2,19,20)
• InChIKey: GSRLIWMXUPKBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(furan-3-yl)-6-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(furan-3-yl)-6-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-furyl)-6-isobutyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.442987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25471914
• LogD (pH = 7.4): 1.5190389
• Log P: 2.420084
• Molar Refractivity: 87.3049 cm^3
• Polarizability: 33.838497 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -3.39
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 3