8-(4-methylpiperazin-1-yl)-9H-purin-6-amine

• ChemBase ID: 190291
• Molecular Formular: C10H15N7
• Molecular Mass: 233.273
• Monoisotopic Mass: 233.13889352
• SMILES: c1(nc2c([nH]1)ncnc2N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C10H15N7/c1-16-2-4-17(5-3-16)10-14-7-8(11)12-6-13-9(7)15-10/h6H,2-5H2,1H3,(H3,11,12,13,14,15)
• InChIKey: LUTGCGULTKTAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methylpiperazin-1-yl)-9H-purin-6-amine
• IUPAC Traditional name: 8-(4-methylpiperazin-1-yl)-9H-purin-6-amine

Database IDs

• PubChem SID: 164246201
• PubChem CID: 724129

CALCULATED PROPERTIES

• Acid pKa: 10.694331
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2435012
• LogD (pH = 7.4): -0.49836904
• Log P: 0.10840071
• Molar Refractivity: 66.5513 cm^3
• Polarizability: 24.487183 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds