1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 492097
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H25N3O2/c1-20(2,3)19-21-11-15-12-23(13-17(15)22-19)18(24)10-7-14-5-8-16(25-4)9-6-14/h5-6,8-9,11H,7,10,12-13H2,1-4H3
• InChIKey: JIEACFCYDKUUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(4-methoxyphenyl)propan-1-one
• Synonyms: 2-tert-butyl-6-[3-(4-methoxyphenyl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.522261
• LogD (pH = 7.4): 3.5222964
• Log P: 3.5222967
• Molar Refractivity: 97.6815 cm^3
• Polarizability: 37.617073 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.56
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5