2-amino-6-(3-hydroxyphenyl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 434736
• Molecular Formular: C17H12N4O
• Molecular Mass: 288.30338
• Monoisotopic Mass: 288.10111102
• SMILES: c1(c(nc(cc1c1cnccc1)c1cc(O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cccc(c1)O
• InChI: InChI=1S/C17H12N4O/c18-9-15-14(12-4-2-6-20-10-12)8-16(21-17(15)19)11-3-1-5-13(22)7-11/h1-8,10,22H,(H2,19,21)
• InChIKey: FJZNKORQNZRCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3-hydroxyphenyl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(3-hydroxyphenyl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• Synonyms: 2'-amino-6'-(3-hydroxyphenyl)-3,4'-bipyridine-3'-carbonitrile

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.339742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4921608
• LogD (pH = 7.4): 2.530744
• Log P: 2.5362644
• Molar Refractivity: 84.361 cm^3
• Polarizability: 34.078976 Å^3
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.2
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 2