N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase ID: 532965
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: C(=O)(N(Cc1nccs1)Cc1ccccc1)c1ncc(nc1)O
• Canonical SMILES: Oc1ncc(nc1)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C16H14N4O2S/c21-14-9-18-13(8-19-14)16(22)20(11-15-17-6-7-23-15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)
• InChIKey: SRPHIIDGJJUZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide
• Synonyms: N-benzyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6933202
• LogD (pH = 7.4): 1.6913316
• Log P: 1.6935414
• Molar Refractivity: 86.299 cm^3
• Polarizability: 32.67161 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.85
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5