6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 405366
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: n1c(ncc2c1CN(C2)Cc1c(cc2c(c1)OCO2)OC)c1ccccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-25-18-8-20-19(26-13-27-20)7-15(18)10-24-11-16-9-22-21(23-17(16)12-24)14-5-3-2-4-6-14/h2-9H,10-13H2,1H3
• InChIKey: NULSXXCTXHXOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3462856
• LogD (pH = 7.4): 3.4619045
• Log P: 3.4635968
• Molar Refractivity: 111.5512 cm^3
• Polarizability: 39.700386 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.74
• LOG S: -3.17
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4