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

• ChemBase ID: 819610
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cc(c(cc1)OC)C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc(c(c1)C)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C21H24N4O2/c1-4-5-19(26)25-9-8-17-16(12-25)20(15(11-22)21(23)24-17)14-6-7-18(27-3)13(2)10-14/h6-7,10H,4-5,8-9,12H2,1-3H3,(H2,23,24)
• InChIKey: OZFSFBVQLHDDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.265823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.762106
• LogD (pH = 7.4): 2.7632694
• Log P: 2.7632842
• Molar Refractivity: 106.0508 cm^3
• Polarizability: 41.000126 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -5.17
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 4