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

• ChemBase ID: 718854
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: N1(c2ncc(cc2)CSC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CSCc1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H22N4S/c1-17(2,3)16-19-8-13-9-21(10-14(13)20-16)15-6-5-12(7-18-15)11-22-4/h5-8H,9-11H2,1-4H3
• InChIKey: OWJLDLTYZVXOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-[(methylsulfanyl)methyl]pyridine
• IUPAC Traditional name: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-[(methylsulfanyl)methyl]pyridine
• Synonyms: 2-tert-butyl-6-{5-[(methylthio)methyl]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): 3.7702346
• LogD (pH = 7.4): 4.3723745
• Log P: 4.3906207
• Molar Refractivity: 93.7748 cm^3
• Polarizability: 35.352135 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -2.85
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4