3-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole

• ChemBase ID: 672243
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c2nc(N3C[C@H]4[C@@H](C3)CC=CC4)c3c(n2)CNC3)c[nH]c2c1cccc2
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-2-6-15-13-27(12-14(15)5-1)22-18-9-23-11-20(18)25-21(26-22)17-10-24-19-8-4-3-7-16(17)19/h1-4,7-8,10,14-15,23-24H,5-6,9,11-13H2/t14-,15+
• InChIKey: OVDGLTCANRRFAX-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole
• IUPAC Traditional name: 3-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole
• Synonyms: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5831585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8774348
• LogD (pH = 7.4): 3.5585096
• Log P: 3.995244
• Molar Refractivity: 120.243 cm^3
• Polarizability: 42.73826 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -2.87
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2