5-hydroxy-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazine-2-carboxamide

• ChemBase ID: 538152
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: n1c([nH]c2c1cc(cc2)C)CNC(=O)c1ncc(nc1)O
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C14H13N5O2/c1-8-2-3-9-10(4-8)19-12(18-9)6-17-14(21)11-5-16-13(20)7-15-11/h2-5,7H,6H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: QKTZVLHDIKSIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.702478
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6118218
• LogD (pH = 7.4): 0.8791972
• Log P: 0.886279
• Molar Refractivity: 75.533 cm^3
• Polarizability: 29.50489 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.91
• LOG S: -2.04
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3