2-amino-4-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 599059
• Molecular Formular: C16H15FN4
• Molecular Mass: 282.3155032
• Monoisotopic Mass: 282.12807472
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(cc(cc1)C)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1F)C)CNCC2
• InChI: InChI=1S/C16H15FN4/c1-9-2-3-10(13(17)6-9)15-11(7-18)16(19)21-14-4-5-20-8-12(14)15/h2-3,6,20H,4-5,8H2,1H3,(H2,19,21)
• InChIKey: VGAMHAIABNZOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.425503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7917205
• LogD (pH = 7.4): 0.5597643
• Log P: 2.3086107
• Molar Refractivity: 81.0102 cm^3
• Polarizability: 31.010368 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -3.06
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 1