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

• ChemBase ID: 443457
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)7-19-21-9-15-10-23(11-16(15)22-19)20(24)6-4-14-3-5-17-18(8-14)26-12-25-17/h3,5,8-9,13H,4,6-7,10-12H2,1-2H3
• InChIKey: RKKUCIWFMXSCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• Synonyms: 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0070064
• LogD (pH = 7.4): 3.0070732
• Log P: 3.0070739
• Molar Refractivity: 97.0593 cm^3
• Polarizability: 37.573986 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -3.77
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5