(3aR,7aS)-2-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 611268
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c(N3C[C@H]4[C@@H](C3)CC=CC4)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2C[C@@H]3[C@H](C2)CC=CC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N5O/c1-20-15-13(7-17-20)16(19-14(18-15)10-22-2)21-8-11-5-3-4-6-12(11)9-21/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+
• InChIKey: AZMVPVQPCOIQNJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.153569
• LogD (pH = 7.4): 2.1543276
• Log P: 2.1543372
• Molar Refractivity: 98.7265 cm^3
• Polarizability: 32.497837 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: -2.2
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3