N-(3-methylbutyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 222643
• Molecular Formular: C10H15N5
• Molecular Mass: 205.2596
• Monoisotopic Mass: 205.13274551
• SMILES: c12c(ncnc1NCCC(C)C)[nH]nc2
• Canonical SMILES: CC(CCNc1ncnc2c1cn[nH]2)C
• InChI: InChI=1S/C10H15N5/c1-7(2)3-4-11-9-8-5-14-15-10(8)13-6-12-9/h5-7H,3-4H2,1-2H3,(H2,11,12,13,14,15)
• InChIKey: DDGRELYEXVSKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3-methylbutyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 164278553
• PubChem CID: 408168

CALCULATED PROPERTIES

• Acid pKa: 6.1913776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29065144
• LogD (pH = 7.4): 0.9804881
• Log P: 1.4184132
• Molar Refractivity: 61.6195 cm^3
• Polarizability: 22.535212 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds