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

• ChemBase ID: 218025
• Molecular Formular: C10H15N5
• Molecular Mass: 205.2596
• Monoisotopic Mass: 205.13274551
• SMILES: c12c([nH]cn1)ncnc2NCCC(C)C
• Canonical SMILES: CC(CCNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h5-7H,3-4H2,1-2H3,(H2,11,12,13,14,15)
• InChIKey: FZQMZXGTZAPBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-9H-purin-6-amine
• IUPAC Traditional name: adenine,N6-I-pentyl

Database IDs

• PubChem SID: 164273935
• PubChem CID: 3340547

CALCULATED PROPERTIES

• Acid pKa: 9.871784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.240019
• LogD (pH = 7.4): 1.375978
• Log P: 1.3816094
• Molar Refractivity: 60.5149 cm^3
• Polarizability: 22.544687 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds