3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase ID: 317194
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(N2CCN(Cc3nc4c(c(c3)O)cc(cc4C)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)18-16(10-13)17(26)11-15(23-18)12-24-5-7-25(8-6-24)19-20(27)22-4-3-21-19/h3-4,9-11H,5-8,12H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: KIJFMNBZIKADQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197011
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0821892
• LogD (pH = 7.4): 1.8693056
• Log P: 1.8998655
• Molar Refractivity: 103.6586 cm^3
• Polarizability: 40.542725 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.03
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3