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

• ChemBase ID: 591285
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n12c(nc(cc1N1CC(N(Cc3cocc3)CC1)CCO)C)cc(n2)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H25N5O2/c1-14-10-19(24-18(20-14)9-15(2)21-24)23-6-5-22(17(12-23)3-7-25)11-16-4-8-26-13-16/h4,8-10,13,17,25H,3,5-7,11-12H2,1-2H3
• InChIKey: ZWDGPSZWEDOZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.610101
• LogD (pH = 7.4): 0.9690701
• Log P: 1.2545109
• Molar Refractivity: 110.6425 cm^3
• Polarizability: 37.821987 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -1.98
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 5