6-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-9H-purin-2-amine

• ChemBase ID: 752824
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8O2/c1-24-6-4-10-19-14(25-22-10)9-3-2-5-23(7-9)13-11-12(18-8-17-11)20-15(16)21-13/h8-9H,2-7H2,1H3,(H3,16,17,18,20,21)
• InChIKey: ILZBYMMOWIYHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-9H-purin-2-amine
• Synonyms: 6-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705517
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1905199
• LogD (pH = 7.4): 1.1888982
• Log P: 1.1908543
• Molar Refractivity: 93.4501 cm^3
• Polarizability: 33.811203 Å^3
• Polar Surface Area: 131.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.79
• LOG S: -2.38
• Polar Surface Area: 131.87 Å^2
• Rotatable Bonds: 5