4-(2-chloro-4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 790126
• Molecular Formular: C12H7ClFN3
• Molecular Mass: 247.6554832
• Monoisotopic Mass: 247.03125314
• SMILES: c12c(c3c(cc(cc3)F)Cl)ncnc1[nH]cc2
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H7ClFN3/c13-10-5-7(14)1-2-8(10)11-9-3-4-15-12(9)17-6-16-11/h1-6H,(H,15,16,17)
• InChIKey: VIOLHGXGHIYIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-(2-chloro-4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-(2-chloro-4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0777988
• LogD (pH = 7.4): 3.2922053
• Log P: 3.2957819
• Molar Refractivity: 63.5468 cm^3
• Polarizability: 25.56521 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.11
• LOG S: -2.81
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1