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

• ChemBase ID: 564707
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2Cc3c(C2)nc([nH]c3=O)C)cc2c1OCO2
• InChI: InChI=1S/C16H17N3O4/c1-9-17-12-7-19(6-11(12)16(20)18-9)5-10-3-13(21-2)15-14(4-10)22-8-23-15/h3-4H,5-8H2,1-2H3,(H,17,18,20)
• InChIKey: BQQISOQWNFSUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.189724
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17258316
• LogD (pH = 7.4): 0.1652477
• Log P: 0.17821704
• Molar Refractivity: 83.1525 cm^3
• Polarizability: 31.847605 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -2.94
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 3