N-benzyl-9-(prop-2-en-1-yl)-9H-purin-6-amine

• ChemBase ID: 182761
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: c12ncn(c1ncnc2NCc1ccccc1)CC=C
• Canonical SMILES: C=CCn1cnc2c1ncnc2NCc1ccccc1
• InChI: InChI=1S/C15H15N5/c1-2-8-20-11-19-13-14(17-10-18-15(13)20)16-9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2,(H,16,17,18)
• InChIKey: MDTPBXATQAZYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-9-(prop-2-en-1-yl)-9H-purin-6-amine
• IUPAC Traditional name: N-benzyl-9-(prop-2-en-1-yl)purin-6-amine

Database IDs

• PubChem SID: 164238671
• PubChem CID: 1258251

CALCULATED PROPERTIES

• Acid pKa: 16.228086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3387709
• LogD (pH = 7.4): 2.448491
• Log P: 2.4500904
• Molar Refractivity: 80.7647 cm^3
• Polarizability: 30.06386 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds