5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 713647
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2nc(cnc2C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H22N6O3/c1-11-9-18-12(2)15(20-11)23-6-4-22(5-7-23)14(24)8-13-10-19-17(26)21(3)16(13)25/h9-10H,4-8H2,1-3H3,(H,19,26)
• InChIKey: ZYGFBDMZFIHPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558023
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3118036
• LogD (pH = 7.4): -1.3115406
• Log P: -1.3112352
• Molar Refractivity: 94.8364 cm^3
• Polarizability: 35.484478 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.2
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 3