2-[1-(2-methylpropyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 525039
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(N(CC1)CC(C)C)CCO)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H31N5O/c1-13(2)11-22-7-8-23(12-17(22)6-9-25)18-10-14(3)20-19-15(4)16(5)21-24(18)19/h10,13,17,25H,6-9,11-12H2,1-5H3
• InChIKey: OUCUZPMEDIZMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethanol
• Synonyms: 2-[1-isobutyl-4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Log P: 2.1475167
• Molar Refractivity: 112.3019 cm^3
• Polarizability: 38.639122 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.921741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78688693
• LogD (pH = 7.4): 0.9503023

供应商提供(Chembridge)

• Log P: 2.61
• LOG S: -2.94
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1