8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 544832
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c12n(ncc1CN1CC3C(=O)N(CCN3CC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C17H24N6O/c1-12-8-13(2)23-16(19-12)14(9-18-23)10-21-5-7-22-6-4-20(3)17(24)15(22)11-21/h8-9,15H,4-7,10-11H2,1-3H3
• InChIKey: IHFBKYTWTLFVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.989563
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9526315
• LogD (pH = 7.4): -0.3635483
• Log P: -0.06875537
• Molar Refractivity: 103.5841 cm^3
• Polarizability: 35.29542 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.62
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2