4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 863945
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O2/c1-13-12-21-14(2)19(22-13)24-7-9-25(10-8-24)20(27)16-11-18(26)23-17-6-4-3-5-15(16)17/h3-6,11-12H,7-10H2,1-2H3,(H,23,26)
• InChIKey: OXFBVGCZFRUCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8881669
• LogD (pH = 7.4): 0.8887243
• Log P: 0.88873184
• Molar Refractivity: 104.6253 cm^3
• Polarizability: 38.31443 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.69
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2