4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-imidazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 491268
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H23N7O/c1-15-13-22-16(2)19(23-15)25-9-11-26(12-10-25)20(28)24-17-3-5-18(6-4-17)27-8-7-21-14-27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)
• InChIKey: MTJVTTWSDDLRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-imidazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(imidazol-1-yl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-imidazol-1-yl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.788178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7721193
• LogD (pH = 7.4): 1.2154647
• Log P: 1.24802
• Molar Refractivity: 119.0708 cm^3
• Polarizability: 40.6958 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.06