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

• ChemBase ID: 572489
• Molecular Formular: C17H17Cl2N3O
• Molecular Mass: 350.24238
• Monoisotopic Mass: 349.07486754
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cccc(c1Cl)Cl)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H17Cl2N3O/c1-17(2,3)16-20-7-10-8-22(9-13(10)21-16)15(23)11-5-4-6-12(18)14(11)19/h4-7H,8-9H2,1-3H3
• InChIKey: NDTJHXPKSGNLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.349994
• LogD (pH = 7.4): 4.3500295
• Log P: 4.35003
• Molar Refractivity: 92.1755 cm^3
• Polarizability: 35.02161 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: 2.56
• LOG S: -3.94
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2