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

• ChemBase ID: 861984
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1C[C@@H]2[C@H](C1)CC=CC2)c1ccncc1
• InChI: InChI=1S/C19H20N6/c1-24-18-16(10-21-24)19(23-17(22-18)13-6-8-20-9-7-13)25-11-14-4-2-3-5-15(14)12-25/h2-3,6-10,14-15H,4-5,11-12H2,1H3/t14-,15+
• InChIKey: XZZGCWDFYGEJLI-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[1-methyl-6-(pyridin-4-yl)pyrazolo[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]-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9913952
• LogD (pH = 7.4): 2.9934533
• Log P: 2.9934795
• Molar Refractivity: 120.9029 cm^3
• Polarizability: 37.50989 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.28
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2