8-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 648301
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12c(cnn1cc(cn2)CN1CC2C(=O)NCCN2CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-20-18-14-24(8-9-25(18)7-6-21-20)12-15-10-22-19-17(11-23-26(19)13-15)16-4-2-1-3-5-16/h1-5,10-11,13,18H,6-9,12,14H2,(H,21,27)
• InChIKey: KHPPADSZVKICDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0212486
• LogD (pH = 7.4): 0.6380625
• Log P: 1.0238625
• Molar Refractivity: 114.0824 cm^3
• Polarizability: 40.877544 Å^3
• Polar Surface Area: 65.77 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: -1.23
• LOG S: -2.1
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 3