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

• ChemBase ID: 634047
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-8-14(9-15(23)19-11)17(24)22-6-4-21(5-7-22)16-13(3)18-10-12(2)20-16/h8-10H,4-7H2,1-3H3,(H,19,23)
• InChIKey: KBBIUZWVWPQRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.546076
• LogD (pH = 7.4): -0.5456206
• Log P: -0.5455092
• Molar Refractivity: 93.2105 cm^3
• Polarizability: 33.966816 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: -0.26
• LOG S: -2.67
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2