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

• ChemBase ID: 422047
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccncc1)N)C#N)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1C)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H19N5O/c1-14-4-2-3-5-16(14)20-17(12-23)21(24)26-19-8-11-27(13-18(19)20)22(28)15-6-9-25-10-7-15/h2-7,9-10H,8,11,13H2,1H3,(H2,24,26)
• InChIKey: JIBIBFTWXVPEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.255232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4085653
• LogD (pH = 7.4): 2.412305
• Log P: 2.412353
• Molar Refractivity: 108.8733 cm^3
• Polarizability: 41.44394 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: 2.13
• LOG S: -3.98
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 2