4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 598563
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c12c(N3C[C@@H]4[C@H](C3)CNC4)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2C[C@@H]3[C@H](C2)CNC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N6O/c1-19-13-11(5-16-19)14(18-12(17-13)8-21-2)20-6-9-3-15-4-10(9)7-20/h5,9-10,15H,3-4,6-8H2,1-2H3/t9-,10+
• InChIKey: XIEXTSASHDHOCZ-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2039354
• LogD (pH = 7.4): -3.0448318
• Log P: 0.16348645
• Molar Refractivity: 92.0407 cm^3
• Polarizability: 30.592604 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.32
• LOG S: -0.48
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 3