5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase ID: 518181
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)c2ncc(nc2)O)cccn1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H24N6O2/c1-16-5-2-3-7-19(16)27-9-11-28(12-10-27)21-17(6-4-8-23-21)13-26-22(30)18-14-25-20(29)15-24-18/h2-8,14-15H,9-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: WPWBMWHUHNVZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70874
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0671842
• LogD (pH = 7.4): 2.7247653
• Log P: 2.7499232
• Molar Refractivity: 116.4293 cm^3
• Polarizability: 42.80703 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -3.69
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5