7-benzyl-2-[(2-hydroxyethyl)amino]-6,7-dihydro-1H-purin-6-one

• ChemBase ID: 189826
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c12c(c(=O)[nH]c(n1)NCCO)n(cn2)Cc1ccccc1
• Canonical SMILES: OCCNc1nc2ncn(c2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C14H15N5O2/c20-7-6-15-14-17-12-11(13(21)18-14)19(9-16-12)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8H2,(H2,15,17,18,21)
• InChIKey: VMYVSEIRFNZSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-2-[(2-hydroxyethyl)amino]-6,7-dihydro-1H-purin-6-one
• IUPAC Traditional name: 7-benzyl-2-[(2-hydroxyethyl)amino]-1H-purin-6-one

Database IDs

• PubChem SID: 164245736
• PubChem CID: 2832051

CALCULATED PROPERTIES

• Acid pKa: 10.580042
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4286903
• LogD (pH = 7.4): 0.42845285
• Log P: 0.42870682
• Molar Refractivity: 79.9107 cm^3
• Polarizability: 28.647078 Å^3
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds