2-amino-6-butanoyl-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 520473
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1ccc(C#CCO)cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc(cc1)C#CCO)c(c(n2)N)C#N
• InChI: InChI=1S/C22H22N4O2/c1-2-4-20(28)26-11-10-19-18(14-26)21(17(13-23)22(24)25-19)16-8-6-15(7-9-16)5-3-12-27/h6-9,27H,2,4,10-12,14H2,1H3,(H2,24,25)
• InChIKey: WGCLVVLIDYAINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-butanoyl-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-butanoyl-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-6-butyryl-4-[4-(3-hydroxy-1-propyn-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1155205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.112994
• LogD (pH = 7.4): 2.114015
• Log P: 2.1140282
• Molar Refractivity: 106.9942 cm^3
• Polarizability: 41.753788 Å^3
• Polar Surface Area: 103.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -5.1
• Polar Surface Area: 103.24 Å^2
• Rotatable Bonds: 5