8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 750769
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC2N(C(=O)CN(C2=O)C)CC1)C
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H20N6O3/c1-10-6-14-18-12(7-11(2)23(14)19-10)16(25)21-4-5-22-13(8-21)17(26)20(3)9-15(22)24/h6-7,13H,4-5,8-9H2,1-3H3
• InChIKey: IOCJCAJRYPFZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.391438
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2267498
• LogD (pH = 7.4): -1.2265635
• Log P: -1.2265611
• Molar Refractivity: 103.2223 cm^3
• Polarizability: 34.568596 Å^3
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -2.19
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 1