8-[4-(propan-2-yl)piperazin-1-yl]-9H-purin-6-amine

• ChemBase ID: 182007
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: c1(nc2c([nH]1)ncnc2N)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)c1nc2c([nH]1)ncnc2N)C
• InChI: InChI=1S/C12H19N7/c1-8(2)18-3-5-19(6-4-18)12-16-9-10(13)14-7-15-11(9)17-12/h7-8H,3-6H2,1-2H3,(H3,13,14,15,16,17)
• InChIKey: FCSJSETWIGBAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(propan-2-yl)piperazin-1-yl]-9H-purin-6-amine
• IUPAC Traditional name: 8-(4-isopropylpiperazin-1-yl)-9H-purin-6-amine

Database IDs

• PubChem SID: 164237917
• PubChem CID: 927881

CALCULATED PROPERTIES

• Acid pKa: 10.487807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9555702
• LogD (pH = 7.4): -0.095076054
• Log P: 0.88178366
• Molar Refractivity: 75.7187 cm^3
• Polarizability: 28.162783 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds