N-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 177030
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: n1cnc2c(c1NCCC)cc[nH]2
• Canonical SMILES: CCCNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C9H12N4/c1-2-4-10-8-7-3-5-11-9(7)13-6-12-8/h3,5-6H,2,4H2,1H3,(H2,10,11,12,13)
• InChIKey: LTDJBPNSUMCAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 4-Propylamino-1H-pyrrolo[2,3-d]pyrimidine; 4-Propylaminopyrrolo[2,3-d]pyrimidine; 6-Propylamino-7-deazapurine

Database IDs

• CAS Number: 60972-21-6
• PubChem SID: 164232940
• PubChem CID: 4066192

CALCULATED PROPERTIES

• Acid pKa: 13.593454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.115660794
• LogD (pH = 7.4): 1.219064
• Log P: 1.4625255
• Molar Refractivity: 53.5413 cm^3
• Polarizability: 19.743103 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol
• Apperance: Light Grey Solid
• Melting Point: 161-165°C