6-imino-1-methyl-N-(1-phenylpropan-2-yl)-6,7-dihydro-1H-purin-2-amine hydrochloride

• ChemBase ID: 189087
• Molecular Formular: C15H19ClN6
• Molecular Mass: 318.80456
• Monoisotopic Mass: 318.13597232
• SMILES: c1(nc2c(c(=N)n1C)[nH]cn2)NC(Cc1ccccc1)C.Cl
• Canonical SMILES: CC(Nc1nc2nc[nH]c2c(=N)n1C)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H18N6.ClH/c1-10(8-11-6-4-3-5-7-11)19-15-20-14-12(17-9-18-14)13(16)21(15)2;/h3-7,9-10,16H,8H2,1-2H3,(H,17,18)(H,19,20);1H
• InChIKey: FSHLGIGOQRLQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-1-methyl-N-(1-phenylpropan-2-yl)-6,7-dihydro-1H-purin-2-amine hydrochloride
• IUPAC Traditional name: 6-imino-1-methyl-N-(1-phenylpropan-2-yl)-7H-purin-2-amine hydrochloride

Database IDs

• PubChem SID: 164244997
• PubChem CID: 52993636

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7427094
• Log P: 1.8771574
• Molar Refractivity: 95.6622 cm^3
• Polarizability: 30.684511 Å^3
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.942234
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.27895954

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds