1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-4-ylmethyl)piperazine

• ChemBase ID: 688953
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n12c(cc(nc1ccn2)COC)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: COCc1cc(N2CCN(CC2)Cc2ccncc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H22N6O/c1-25-14-16-12-18(24-17(21-16)4-7-20-24)23-10-8-22(9-11-23)13-15-2-5-19-6-3-15/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: IABJENZSZJGFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-4-ylmethyl)piperazine
• Synonyms: 5-(methoxymethyl)-7-[4-(4-pyridinylmethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.940252
• Log P: 1.1614764
• Molar Refractivity: 107.0062 cm^3
• Polarizability: 36.59107 Å^3
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.563831

供应商提供(Chembridge)

• Log P: 0.15
• LOG S: 0.47
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0