2-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase ID: 530842
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C17H24N6O2/c1-20-3-4-21-5-6-22(12-14(21)11-20)17(25)15-9-19-23-10-13(2-7-24)8-18-16(15)23/h8-10,14,24H,2-7,11-12H2,1H3
• InChIKey: WDBUNEFMUDGDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• Synonyms: 2-{3-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0144289
• LogD (pH = 7.4): -1.2925816
• Log P: -0.7737173
• Molar Refractivity: 105.9867 cm^3
• Polarizability: 35.812645 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.26
• LOG S: -2.8
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3