N-benzyl-9-(3-methylbutyl)-9H-purin-6-amine

• ChemBase ID: 199737
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c12ncn(c1ncnc2NCc1ccccc1)CCC(C)C
• Canonical SMILES: CC(CCn1cnc2c1ncnc2NCc1ccccc1)C
• InChI: InChI=1S/C17H21N5/c1-13(2)8-9-22-12-21-15-16(19-11-20-17(15)22)18-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,18,19,20)
• InChIKey: IJQIMTZJTGJCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-9-(3-methylbutyl)-9H-purin-6-amine
• IUPAC Traditional name: N-benzyl-9-(3-methylbutyl)purin-6-amine

Database IDs

• PubChem SID: 164255647
• PubChem CID: 776563

CALCULATED PROPERTIES

• Acid pKa: 16.2338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2140691
• LogD (pH = 7.4): 3.3280878
• Log P: 3.3297586
• Molar Refractivity: 90.0242 cm^3
• Polarizability: 33.909683 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds