5-amino-3-(2-chloro-4-hydroxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 342246
• Molecular Formular: C17H15ClN4O
• Molecular Mass: 326.7802
• Monoisotopic Mass: 326.0934388
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1c(cc(cc1)O)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1Cl)O)N1CCC2CC1
• InChI: InChI=1S/C17H15ClN4O/c18-13-7-10(23)1-2-11(13)14-12(8-19)17(20)21-15-9-3-5-22(6-4-9)16(14)15/h1-2,7,9,23H,3-6H2,(H2,20,21)
• InChIKey: OOFLTCFFGVMORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(2-chloro-4-hydroxyphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(2-chloro-4-hydroxyphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-(2-chloro-4-hydroxyphenyl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.725174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.850239
• LogD (pH = 7.4): 2.6937733
• Log P: 2.8607762
• Molar Refractivity: 91.3168 cm^3
• Polarizability: 34.6399 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.18
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 1