2-tert-butyl-6-(2,6-difluoro-3-methylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 322045
• Molecular Formular: C18H19F2N3O
• Molecular Mass: 331.3597664
• Monoisotopic Mass: 331.14961868
• SMILES: N1(C(=O)c2c(c(ccc2F)C)F)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)F)C
• InChI: InChI=1S/C18H19F2N3O/c1-10-5-6-12(19)14(15(10)20)16(24)23-8-11-7-21-17(18(2,3)4)22-13(11)9-23/h5-7H,8-9H2,1-4H3
• InChIKey: ZOUSVZJICBRALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-(2,6-difluoro-3-methylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-tert-butyl-6-(2,6-difluoro-3-methylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-tert-butyl-6-(2,6-difluoro-3-methylbenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.015366
• LogD (pH = 7.4): 4.015402
• Log P: 4.0154023
• Molar Refractivity: 88.0399 cm^3
• Polarizability: 32.360985 Å^3
• Polar Surface Area: 46.09 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: 0.54
• LOG S: -2.08
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2