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

• ChemBase ID: 758426
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2cc(O)ccc2)CC1)C
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H23N5O/c1-13-11-18(24-19(20-13)14(2)15(3)21-24)23-9-7-22(8-10-23)16-5-4-6-17(25)12-16/h4-6,11-12,25H,7-10H2,1-3H3
• InChIKey: SGXVXKNCOXTFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0604835
• LogD (pH = 7.4): 3.059293
• Log P: 3.0611436
• Molar Refractivity: 110.2092 cm^3
• Polarizability: 36.783157 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.84
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 2