2-(2,3-dihydro-1H-inden-5-yloxy)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpropan-1-one

• ChemBase ID: 825605
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-4-19-22-11-16-12-24(13-18(16)23-19)20(25)21(2,3)26-17-9-8-14-6-5-7-15(14)10-17/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: ACYXIYXAOZDWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpropan-1-one
• Synonyms: 6-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5963657
• LogD (pH = 7.4): 3.5964437
• Log P: 3.5964446
• Molar Refractivity: 100.8704 cm^3
• Polarizability: 38.576237 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.99
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4