6-(isoquinolin-5-yl)pyridine-2-carboxamide

• ChemBase ID: 499168
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: n1c(c2c3c(cncc3)ccc2)cccc1C(=O)N
• Canonical SMILES: NC(=O)c1cccc(n1)c1cccc2c1ccnc2
• InChI: InChI=1S/C15H11N3O/c16-15(19)14-6-2-5-13(18-14)12-4-1-3-10-9-17-8-7-11(10)12/h1-9H,(H2,16,19)
• InChIKey: KSGYYMRKMACVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(isoquinolin-5-yl)pyridine-2-carboxamide
• IUPAC Traditional name: 6-(isoquinolin-5-yl)pyridine-2-carboxamide
• Synonyms: 6-isoquinolin-5-ylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7308172
• LogD (pH = 7.4): 1.7960286
• Log P: 1.796944
• Molar Refractivity: 71.665 cm^3
• Polarizability: 29.90552 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.42
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2