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

• ChemBase ID: 843503
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(c(nc2c(c1CC)CN(c1cc(ccc1)C)CC2)N)C#N
• Canonical SMILES: CCc1c2CN(CCc2nc(c1C#N)N)c1cccc(c1)C
• InChI: InChI=1S/C18H20N4/c1-3-14-15(10-19)18(20)21-17-7-8-22(11-16(14)17)13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21)
• InChIKey: YARPLMFVDHQIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.866404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7281795
• LogD (pH = 7.4): 3.7505486
• Log P: 3.7508416
• Molar Refractivity: 91.093 cm^3
• Polarizability: 33.227505 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.39
• LOG S: -5.35
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 2