N-(propan-2-yl)-9H-purin-6-amine

• ChemBase ID: 267566
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: c12c(ncnc1[nH]cn2)NC(C)C
• Canonical SMILES: CC(Nc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C8H11N5/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H2,9,10,11,12,13)
• InChIKey: PEBFHJTVTOEWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-9H-purin-6-amine
• IUPAC Traditional name: adenine,N6-I-propyl
• Synonyms: N-(propan-2-yl)-9H-purin-6-amine

Database IDs

• MDL Number: MFCD04142660
• PubChem SID: 164323476
• PubChem CID: 907882

CALCULATED PROPERTIES

• Acid pKa: 9.868781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40725595
• LogD (pH = 7.4): 0.53858906
• Log P: 0.54407436
• Molar Refractivity: 51.2601 cm^3
• Polarizability: 18.865032 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.52

Product Information

• Purity: 95%