2-cyclopentyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 726319
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1c(onc1CNc1nc(nc2c1CNC2)C1CCCC1)C1OCCC1
• Canonical SMILES: C1CCC(C1)c1nc(NCc2noc(n2)C2CCCO2)c2c(n1)CNC2
• InChI: InChI=1S/C18H24N6O2/c1-2-5-11(4-1)16-21-13-9-19-8-12(13)17(23-16)20-10-15-22-18(26-24-15)14-6-3-7-25-14/h11,14,19H,1-10H2,(H,20,21,23)
• InChIKey: HOJFQAZMBPZXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-cyclopentyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-cyclopentyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.955221
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.387048
• LogD (pH = 7.4): 1.9801202
• Log P: 2.2839348
• Molar Refractivity: 98.6554 cm^3
• Polarizability: 36.469128 Å^3
• Polar Surface Area: 97.99 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: 0.04
• LOG S: -2.13
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5