6-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 392413
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CC1c2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-12-20-17-11-22(10-16(17)19(24)21(12)2)18(23)9-14-8-7-13-5-3-4-6-15(13)14/h3-6,14H,7-11H2,1-2H3
• InChIKey: ZSKIIDBFCWYEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-(2,3-dihydro-1H-inden-1-ylacetyl)-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0543705
• LogD (pH = 7.4): 1.0543752
• Log P: 1.0543752
• Molar Refractivity: 92.5882 cm^3
• Polarizability: 34.907658 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.64
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2