methyl 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)-3-hydroxypropanoate

• ChemBase ID: 273094
• Molecular Formular: C13H16N4O4
• Molecular Mass: 292.29054
• Monoisotopic Mass: 292.11715501
• SMILES: c12c(C(=O)NC(C(=O)OC)CO)cnn1c(cc(n2)C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1cnn2c1nc(C)cc2C)CO
• InChI: InChI=1S/C13H16N4O4/c1-7-4-8(2)17-11(15-7)9(5-14-17)12(19)16-10(6-18)13(20)21-3/h4-5,10,18H,6H2,1-3H3,(H,16,19)
• InChIKey: ADCMYPLPXZPJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)-3-hydroxypropanoate
• Synonyms: methyl 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD13743525
• PubChem SID: 164329004
• PubChem CID: 43623562

CALCULATED PROPERTIES

• Acid pKa: 12.82234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79605263
• LogD (pH = 7.4): -0.7960494
• Log P: -0.79604787
• Molar Refractivity: 84.3812 cm^3
• Polarizability: 27.651287 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.151

Product Information

• Purity: 95%