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

• ChemBase ID: 639714
• Molecular Formular: C22H18FN5O
• Molecular Mass: 387.4096232
• Monoisotopic Mass: 387.14953844
• SMILES: c12c(c(c(nc1CCN(C(=O)c1cnccc1)C2)N)C#N)c1c(cc(cc1)F)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1C)F)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H18FN5O/c1-13-9-15(23)4-5-16(13)20-17(10-24)21(25)27-19-6-8-28(12-18(19)20)22(29)14-3-2-7-26-11-14/h2-5,7,9,11H,6,8,12H2,1H3,(H2,25,27)
• InChIKey: PIHUNVANWVILHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.259893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5490348
• LogD (pH = 7.4): 2.5549786
• Log P: 2.555055
• Molar Refractivity: 109.0897 cm^3
• Polarizability: 41.084892 Å^3
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -4.13
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 2