2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-fluoropyridine

• ChemBase ID: 756179
• Molecular Formular: C15H17FN4
• Molecular Mass: 272.3206832
• Monoisotopic Mass: 272.14372478
• SMILES: N1(c2ncccc2F)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Fc1cccnc1N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C15H17FN4/c1-15(2,3)14-18-7-10-8-20(9-12(10)19-14)13-11(16)5-4-6-17-13/h4-7H,8-9H2,1-3H3
• InChIKey: RDYNRHUVXKVNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.701207
• LogD (pH = 7.4): 3.7146165
• Log P: 3.7147903
• Molar Refractivity: 76.4957 cm^3
• Polarizability: 28.278263 Å^3
• Polar Surface Area: 41.91 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: 1.6
• LOG S: -2.55
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2