N-[2-(dimethylamino)ethyl]-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase ID: 221038
• Molecular Formular: C12H19N7O
• Molecular Mass: 277.32556
• Monoisotopic Mass: 277.16510826
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C12H19N7O/c1-19(2)6-5-13-9(20)3-4-14-11-10-12(16-7-15-10)18-8-17-11/h7-8H,3-6H2,1-2H3,(H,13,20)(H2,14,15,16,17,18)
• InChIKey: LKDWYMIEXMZHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-(9H-purin-6-ylamino)propanamide

Database IDs

• PubChem SID: 164276948
• PubChem CID: 42507160

CALCULATED PROPERTIES

• Acid pKa: 9.889993
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.1078753
• LogD (pH = 7.4): -2.2241945
• Log P: -1.251491
• Molar Refractivity: 77.6147 cm^3
• Polarizability: 28.985296 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds