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

• ChemBase ID: 419311
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(c2occc2)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1c1ccco1)CNCC2
• InChI: InChI=1S/C19H16N4O/c20-10-14-18(15-11-22-8-7-16(15)23-19(14)21)13-5-2-1-4-12(13)17-6-3-9-24-17/h1-6,9,22H,7-8,11H2,(H2,21,23)
• InChIKey: UUVKHEAHQSDLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(furan-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(furan-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(2-furyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.487095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74393857
• LogD (pH = 7.4): 0.5989108
• Log P: 2.3599594
• Molar Refractivity: 93.2797 cm^3
• Polarizability: 37.479443 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -3.01
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 2