2-amino-6-(3-hydroxyphenyl)-4-(quinolin-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 522602
• Molecular Formular: C21H14N4O
• Molecular Mass: 338.36206
• Monoisotopic Mass: 338.11676109
• SMILES: c1(c(c(nc(c1)c1cc(O)ccc1)N)C#N)c1c2c(nccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc2c1cccn2)c1cccc(c1)O
• InChI: InChI=1S/C21H14N4O/c22-12-18-17(15-6-2-8-19-16(15)7-3-9-24-19)11-20(25-21(18)23)13-4-1-5-14(26)10-13/h1-11,26H,(H2,23,25)
• InChIKey: IBJLXMJSWMAFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3-hydroxyphenyl)-4-(quinolin-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(3-hydroxyphenyl)-4-(quinolin-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(3-hydroxyphenyl)-4-quinolin-5-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8842876
• LogD (pH = 7.4): 3.9063072
• Log P: 3.9115915
• Molar Refractivity: 100.4392 cm^3
• Polarizability: 41.697674 Å^3
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.74
• LOG S: -4.55
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 2