3-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)propan-1-ol

• ChemBase ID: 604515
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n12c(nc(cc1N1CCN(CC1)CCCO)C)cc(n2)C
• Canonical SMILES: OCCCN1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C15H23N5O/c1-12-11-15(20-14(16-12)10-13(2)17-20)19-7-5-18(6-8-19)4-3-9-21/h10-11,21H,3-9H2,1-2H3
• InChIKey: DWSULSTXJJMWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8381065
• LogD (pH = 7.4): -0.13656881
• Log P: 0.33002514
• Molar Refractivity: 93.8463 cm^3
• Polarizability: 31.359089 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -0.69
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4