3-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]pyridine-4-carboxamide

• ChemBase ID: 861333
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: C(=O)(c1c(O)cncc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1ccncc1O)Cc1cnccn1
• InChI: InChI=1S/C13H14N4O2/c1-9(6-10-7-15-4-5-16-10)17-13(19)11-2-3-14-8-12(11)18/h2-5,7-9,18H,6H2,1H3,(H,17,19)
• InChIKey: PQMCXBKXADSEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]pyridine-4-carboxamide
• Synonyms: 3-hydroxy-N-(1-methyl-2-pyrazin-2-ylethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4044747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18758671
• LogD (pH = 7.4): -0.088963956
• Log P: 0.20051233
• Molar Refractivity: 68.7519 cm^3
• Polarizability: 26.22539 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -1.47
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4