2-(1H-1,3-benzodiazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase ID: 782542
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H17N5O/c1-11-7-18-13(8-17-11)9-19-16(22)12(2)21-10-20-14-5-3-4-6-15(14)21/h3-8,10,12H,9H2,1-2H3,(H,19,22)
• InChIKey: MOIVOOKARQFPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18382178
• LogD (pH = 7.4): 0.4435257
• Log P: 0.44863138
• Molar Refractivity: 81.5307 cm^3
• Polarizability: 32.780945 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -1.98
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4