2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 365891
• Molecular Formular: C20H19FN6S
• Molecular Mass: 394.4684632
• Monoisotopic Mass: 394.13759386
• SMILES: c12c(c3sc(nc3)N(C)C)c(c(nc1CCN(C2)c1c(F)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(s1)N(C)C)CN(CC2)c1ccccc1F
• InChI: InChI=1S/C20H19FN6S/c1-26(2)20-24-10-17(28-20)18-12(9-22)19(23)25-15-7-8-27(11-13(15)18)16-6-4-3-5-14(16)21/h3-6,10H,7-8,11H2,1-2H3,(H2,23,25)
• InChIKey: HICWGLHYUAFCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.313843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.515679
• LogD (pH = 7.4): 3.5171316
• Log P: 3.5171502
• Molar Refractivity: 110.6566 cm^3
• Polarizability: 41.064377 Å^3
• Polar Surface Area: 82.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.93
• Polar Surface Area: 82.07 Å^2
• Rotatable Bonds: 3