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

• ChemBase ID: 844498
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: c12c(c3oc(cc3)CO)c(c(nc1CCN(C2)c1c(cc(cc1)F)C)N)C#N
• Canonical SMILES: OCc1ccc(o1)c1c2CN(CCc2nc(c1C#N)N)c1ccc(cc1C)F
• InChI: InChI=1S/C21H19FN4O2/c1-12-8-13(22)2-4-18(12)26-7-6-17-16(10-26)20(15(9-23)21(24)25-17)19-5-3-14(11-27)28-19/h2-5,8,27H,6-7,10-11H2,1H3,(H2,24,25)
• InChIKey: SJBKRZCEEOSLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-fluoro-2-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-fluoro-2-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-fluoro-2-methylphenyl)-4-[5-(hydroxymethyl)-2-furyl]-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): 2.794312
• LogD (pH = 7.4): 2.7956593
• Log P: 2.7956767
• Molar Refractivity: 105.8877 cm^3
• Polarizability: 39.556507 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: 3.02
• LOG S: -4.8
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 3