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

• ChemBase ID: 605162
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12c(c3oc(cc3)CO)c(c(nc1CCN(C2)c1cc(ccc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CN(CC2)c1cccc(c1)C
• InChI: InChI=1S/C21H20N4O2/c1-13-3-2-4-14(9-13)25-8-7-18-17(11-25)20(16(10-22)21(23)24-18)19-6-5-15(12-26)27-19/h2-6,9,26H,7-8,11-12H2,1H3,(H2,23,24)
• InChIKey: LGJMZEPZAVZFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7413645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6495543
• LogD (pH = 7.4): 2.6529315
• Log P: 2.6529748
• Molar Refractivity: 105.6713 cm^3
• Polarizability: 39.89789 Å^3
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.59
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 3