1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 787368
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: N1(C(=O)CSc2oc(nn2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1nnc(o1)SCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19N5O2S/c1-9-18-19-14(22-9)23-8-12(21)20-6-10-5-16-13(15(2,3)4)17-11(10)7-20/h5H,6-8H2,1-4H3
• InChIKey: QHFYTFRXLDHKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• Synonyms: 2-tert-butyl-6-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.600264
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3038915
• LogD (pH = 7.4): 1.3039271
• Log P: 1.3039275
• Molar Refractivity: 89.1404 cm^3
• Polarizability: 33.28609 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.07
• LOG S: -3.0
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4