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

• ChemBase ID: 395517
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c12c(c(c(nc1CCN(C2)CCc1ccccc1)N)C#N)c1occc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccco1)CN(CC2)CCc1ccccc1
• InChI: InChI=1S/C21H20N4O/c22-13-16-20(19-7-4-12-26-19)17-14-25(11-9-18(17)24-21(16)23)10-8-15-5-2-1-3-6-15/h1-7,12H,8-11,14H2,(H2,23,24)
• InChIKey: JQJVMYOWOWDOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.209887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57671547
• LogD (pH = 7.4): 2.34699
• Log P: 3.1089163
• Molar Refractivity: 102.8058 cm^3
• Polarizability: 39.694897 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.35
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 4