5-acetyl-N,2,4-trimethyl-N-(pyrazin-2-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 823159
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1nccnc1
• InChI: InChI=1S/C15H18N4O2/c1-9-13(10(2)18-14(9)11(3)20)15(21)19(4)8-12-7-16-5-6-17-12/h5-7,18H,8H2,1-4H3
• InChIKey: GIRHIEURGZADFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N,2,4-trimethyl-N-(pyrazin-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N,2,4-trimethyl-N-(pyrazin-2-ylmethyl)-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N,2,4-trimethyl-N-(pyrazin-2-ylmethyl)-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08764909
• LogD (pH = 7.4): -0.08764945
• Log P: -0.087646134
• Molar Refractivity: 79.9364 cm^3
• Polarizability: 29.645853 Å^3
• Polar Surface Area: 78.95 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: -0.43
• LOG S: -2.23
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4