3-(aminomethyl)-2-methyl-4H,9H-pyrazolo[3,2-b]quinazolin-9-one

• ChemBase ID: 281485
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: n12c(c(c(n1)C)CN)[nH]c1c(c2=O)cccc1
• Canonical SMILES: NCc1c(C)nn2c1[nH]c1ccccc1c2=O
• InChI: InChI=1S/C12H12N4O/c1-7-9(6-13)11-14-10-5-3-2-4-8(10)12(17)16(11)15-7/h2-5,14H,6,13H2,1H3
• InChIKey: IISVDZJPHFTTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-2-methyl-4H,9H-pyrazolo[3,2-b]quinazolin-9-one
• IUPAC Traditional name: 3-(aminomethyl)-2-methyl-4H-pyrazolo[3,2-b]quinazolin-9-one
• Synonyms: 3-(aminomethyl)-2-methyl-4H,9H-pyrazolo[3,2-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD12913272
• PubChem SID: 180667016
• PubChem CID: 45792624

CALCULATED PROPERTIES

• Acid pKa: 13.66151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.024071
• LogD (pH = 7.4): 0.63305855
• Log P: 1.564523
• Molar Refractivity: 64.4326 cm^3
• Polarizability: 24.133045 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.015

Product Information

• Purity: 95%