N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 572253
• Molecular Formular: C18H26N8
• Molecular Mass: 354.45264
• Monoisotopic Mass: 354.22804287
• SMILES: c12c(N3CCC(CC3)NCCCn3c(ncc3)CC)ncnc1[nH]cn2
• Canonical SMILES: CCc1nccn1CCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H26N8/c1-2-15-20-7-11-25(15)8-3-6-19-14-4-9-26(10-5-14)18-16-17(22-12-21-16)23-13-24-18/h7,11-14,19H,2-6,8-10H2,1H3,(H,21,22,23,24)
• InChIKey: QDAOIWFXRYMWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920769
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.503316
• LogD (pH = 7.4): -2.3374622
• Log P: -0.16348961
• Molar Refractivity: 102.3574 cm^3
• Polarizability: 38.80343 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -1.98
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 7