2-[4-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 475408
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H28N6O/c1-15-14-18(24-17(20-15)2-5-19-24)23-6-3-16(4-7-23)22-10-8-21(9-11-22)12-13-25/h2,5,14,16,25H,3-4,6-13H2,1H3
• InChIKey: IRDIETGKEQQUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperazin-1-yl]ethanol
• Synonyms: 2-{4-[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-1-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7643104
• LogD (pH = 7.4): -1.0249119
• Log P: 0.16550136
• Molar Refractivity: 109.8405 cm^3
• Polarizability: 37.759663 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -0.89
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 4