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

• ChemBase ID: 527697
• Molecular Formular: C16H11N3O2
• Molecular Mass: 277.27744
• Monoisotopic Mass: 277.08512661
• SMILES: c1(c(cc(nc1N)c1occc1)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccco1
• InChI: InChI=1S/C16H11N3O2/c17-9-13-12(10-3-1-4-11(20)7-10)8-14(19-16(13)18)15-5-2-6-21-15/h1-8,20H,(H2,18,19)
• InChIKey: ZNATYAAQHPXZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(furan-2-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(furan-2-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-furyl)-4-(3-hydroxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.367964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.81411
• LogD (pH = 7.4): 2.809561
• Log P: 2.8141835
• Molar Refractivity: 78.9088 cm^3
• Polarizability: 31.81231 Å^3
• Polar Surface Area: 96.07 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: 3.19
• LOG S: -3.63
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 2