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

• ChemBase ID: 723985
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c12c(c(c(nc1CCN(C2)c1cc(ccc1)C)N)C#N)c1cc(O)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)O)CN(CC2)c1cccc(c1)C
• InChI: InChI=1S/C22H20N4O/c1-14-4-2-6-16(10-14)26-9-8-20-19(13-26)21(18(12-23)22(24)25-20)15-5-3-7-17(27)11-15/h2-7,10-11,27H,8-9,13H2,1H3,(H2,24,25)
• InChIKey: QXVORYGZESXLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-hydroxyphenyl)-6-(3-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-hydroxyphenyl)-6-(3-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-hydroxyphenyl)-6-(3-methylphenyl)-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): 4.126192
• LogD (pH = 7.4): 4.1316485
• Log P: 4.1365113
• Molar Refractivity: 108.5679 cm^3
• Polarizability: 41.202183 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: 4.06
• LOG S: -4.95
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 2