N-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 221939
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: c12c(ncnc1NCC(C)C)[nH]nc2
• Canonical SMILES: CC(CNc1ncnc2c1cn[nH]2)C
• InChI: InChI=1S/C9H13N5/c1-6(2)3-10-8-7-4-13-14-9(7)12-5-11-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13,14)
• InChIKey: RSBUADAANNTBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 164277849
• PubChem CID: 228295

CALCULATED PROPERTIES

• Acid pKa: 6.190286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07478524
• LogD (pH = 7.4): 0.6143796
• Log P: 1.0517982
• Molar Refractivity: 56.9415 cm^3
• Polarizability: 20.694872 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds