3-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase ID: 856987
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n12c(cc(nc1ccn2)COC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COCc1cc(N(CCC(c2ccccc2)O)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H22N4O2/c1-21(11-9-16(23)14-6-4-3-5-7-14)18-12-15(13-24-2)20-17-8-10-19-22(17)18/h3-8,10,12,16,23H,9,11,13H2,1-2H3
• InChIKey: OUAQLTHSOWPQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}-1-phenylpropan-1-ol
• Synonyms: 3-[[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino]-1-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9616189
• LogD (pH = 7.4): 1.9616536
• Log P: 1.9616541
• Molar Refractivity: 103.9409 cm^3
• Polarizability: 35.467476 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.07
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 7