2-amino-6-(2-fluorophenyl)-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 393505
• Molecular Formular: C21H19FN6
• Molecular Mass: 374.4141632
• Monoisotopic Mass: 374.16552286
• SMILES: c12c(c3cn(nc3)CC=C)c(c(nc1CCN(C2)c1c(F)cccc1)N)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1c2CN(CCc2nc(c1C#N)N)c1ccccc1F
• InChI: InChI=1S/C21H19FN6/c1-2-8-28-12-14(11-25-28)20-15(10-23)21(24)26-18-7-9-27(13-16(18)20)19-6-4-3-5-17(19)22/h2-6,11-12H,1,7-9,13H2,(H2,24,26)
• InChIKey: VIDLIEJCNZPTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.412159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.226783
• LogD (pH = 7.4): 3.228446
• Log P: 3.2284672
• Molar Refractivity: 119.8283 cm^3
• Polarizability: 40.547215 Å^3
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -5.34
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 4