2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(trifluoromethyl)pyridine

• ChemBase ID: 737063
• Molecular Formular: C16H17F3N4
• Molecular Mass: 322.3281896
• Monoisotopic Mass: 322.14053122
• SMILES: N1(c2nc(C(F)(F)F)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: FC(c1cccc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)(F)F
• InChI: InChI=1S/C16H17F3N4/c1-15(2,3)14-20-7-10-8-23(9-11(10)21-14)13-6-4-5-12(22-13)16(17,18)19/h4-7H,8-9H2,1-3H3
• InChIKey: TZLDISVHXZLMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.832586
• LogD (pH = 7.4): 4.833248
• Log P: 4.8332567
• Molar Refractivity: 81.881 cm^3
• Polarizability: 29.690878 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.09
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2