N-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 530713
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(C(Cc1nccnc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nc2c([nH]1)cccc2)C)Cc1cnccn1
• InChI: InChI=1S/C16H17N5O/c1-11(9-12-10-17-7-8-18-12)21(2)16(22)15-19-13-5-3-4-6-14(13)20-15/h3-8,10-11H,9H2,1-2H3,(H,19,20)
• InChIKey: ITTYMUAUXBLNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-methyl-N-(1-methyl-2-pyrazin-2-ylethyl)-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9588504
• LogD (pH = 7.4): 0.94396603
• Log P: 0.95922923
• Molar Refractivity: 82.2123 cm^3
• Polarizability: 32.65515 Å^3
• Polar Surface Area: 74.77 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: 1.02
• LOG S: -2.23
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4