N-(2-methylpropyl)-9H-purin-6-amine

• ChemBase ID: 113247
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: c12c([nH]cn1)ncnc2NCC(C)C
• Canonical SMILES: CC(CNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C9H13N5/c1-6(2)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13,14)
• InChIKey: CDEXZTANKWVLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-9H-purin-6-amine
• IUPAC Traditional name: adenine,N6-I-butyl
• Synonyms: {N}-isobutyl-9{H}-purin-6-amine

Database IDs

• MDL Number: MFCD04457486
• PubChem SID: 162097790
• PubChem CID: 756677

CALCULATED PROPERTIES

• Acid pKa: 9.87164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87374145
• LogD (pH = 7.4): 1.0093739
• Log P: 1.0149945
• Molar Refractivity: 55.8369 cm^3
• Polarizability: 20.704304 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.87806

Product Information

• Purity: 95+%