N-ethyl-1-(1H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 272116
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c12c(N3CCC(CC3)NCC)[nH]cnc1ncn2
• Canonical SMILES: CCNC1CCN(CC1)c1[nH]cnc2c1ncn2
• InChI: InChI=1S/C12H18N6/c1-2-13-9-3-5-18(6-4-9)12-10-11(15-7-14-10)16-8-17-12/h7-9,13H,2-6H2,1H3,(H,14,15,16,17)
• InChIKey: WQRJNDPRUTYUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-(1H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-ethyl-1-(1H-purin-6-yl)piperidin-4-amine
• Synonyms: N-ethyl-1-(1H-purin-6-yl)piperidin-4-amine

Database IDs

• MDL Number: MFCD12520342
• PubChem SID: 164328026
• PubChem CID: 50987979

CALCULATED PROPERTIES

• Acid pKa: 10.33337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0172398
• LogD (pH = 7.4): -2.2096984
• Log P: 0.21534841
• Molar Refractivity: 71.543 cm^3
• Polarizability: 27.03397 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%