2-amino-6-(furan-2-yl)-4-(isoquinolin-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 381025
• Molecular Formular: C19H12N4O
• Molecular Mass: 312.32478
• Monoisotopic Mass: 312.10111102
• SMILES: c1(c(c(nc(c1)c1occc1)N)C#N)c1c2c(cncc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc2c1ccnc2)c1ccco1
• InChI: InChI=1S/C19H12N4O/c20-10-16-15(9-17(23-19(16)21)18-5-2-8-24-18)14-4-1-3-12-11-22-7-6-13(12)14/h1-9,11H,(H2,21,23)
• InChIKey: FOHOZMAJZWZMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(furan-2-yl)-4-(isoquinolin-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(furan-2-yl)-4-(isoquinolin-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-furyl)-4-isoquinolin-5-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8034747
• LogD (pH = 7.4): 2.8883257
• Log P: 2.889553
• Molar Refractivity: 91.2212 cm^3
• Polarizability: 37.92153 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.947573

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -4.88
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 2