3-[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propane-1,2-diol

• ChemBase ID: 826263
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1cc(nc2n1ncc2)c1ccccc1)C)O
• InChI: InChI=1S/C16H18N4O2/c1-19(10-13(22)11-21)16-9-14(12-5-3-2-4-6-12)18-15-7-8-17-20(15)16/h2-9,13,21-22H,10-11H2,1H3
• InChIKey: FRNSCXAUWAAPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propane-1,2-diol
• IUPAC Traditional name: 3-[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propane-1,2-diol
• Synonyms: 3-[methyl(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5629078
• LogD (pH = 7.4): 1.5629456
• Log P: 1.5629462
• Molar Refractivity: 94.4745 cm^3
• Polarizability: 33.07517 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.38
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 5