5-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrazine-2-carboxamide

• ChemBase ID: 588138
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(ncc(nc1)O)C(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCCn1ccccc1=O
• InChI: InChI=1S/C13H14N4O3/c18-11-9-15-10(8-16-11)13(20)14-5-3-7-17-6-2-1-4-12(17)19/h1-2,4,6,8-9H,3,5,7H2,(H,14,20)(H,16,18)
• InChIKey: BMQBTSZHTCBQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-[3-(2-oxopyridin-1-yl)propyl]pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-[3-(2-oxopyridin-1(2H)-yl)propyl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.712552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5820936
• LogD (pH = 7.4): -0.5841459
• Log P: -0.5820674
• Molar Refractivity: 73.4801 cm^3
• Polarizability: 26.791874 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -1.78
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5