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

• ChemBase ID: 741498
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)5-19-21-10-15-11-23(12-18(15)22-19)20(24)8-14-6-16(25-3)9-17(7-14)26-4/h6-7,9-10,13H,5,8,11-12H2,1-4H3
• InChIKey: GIXGMOSNUQTTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5075004
• LogD (pH = 7.4): 2.507567
• Log P: 2.5075676
• Molar Refractivity: 99.6178 cm^3
• Polarizability: 38.29846 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.25
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6