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

• ChemBase ID: 760347
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: c12c(c(c(nc1CCN(C2)c1ccccc1)N)C#N)c1cc(O)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)O)CN(CC2)c1ccccc1
• InChI: InChI=1S/C21H18N4O/c22-12-17-20(14-5-4-8-16(26)11-14)18-13-25(15-6-2-1-3-7-15)10-9-19(18)24-21(17)23/h1-8,11,26H,9-10,13H2,(H2,23,24)
• InChIKey: PMGHUUMZBLMGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.357685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6141465
• LogD (pH = 7.4): 3.618245
• Log P: 3.62309
• Molar Refractivity: 103.5267 cm^3
• Polarizability: 39.436028 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -4.46
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 2