N-[3-(dimethylamino)propyl]-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase ID: 220942
• Molecular Formular: C13H21N7O
• Molecular Mass: 291.35214
• Monoisotopic Mass: 291.18075833
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C13H21N7O/c1-20(2)7-3-5-14-10(21)4-6-15-12-11-13(17-8-16-11)19-9-18-12/h8-9H,3-7H2,1-2H3,(H,14,21)(H2,15,16,17,18,19)
• InChIKey: PLAFGUOKDLWADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-3-(9H-purin-6-ylamino)propanamide

Database IDs

• PubChem SID: 164276852
• PubChem CID: 42507044

CALCULATED PROPERTIES

• Acid pKa: 9.974288
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.483619
• LogD (pH = 7.4): -2.9172332
• Log P: -1.4138373
• Molar Refractivity: 82.4801 cm^3
• Polarizability: 30.821405 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds