4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-oxazolidin-2-one

• ChemBase ID: 697963
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: N1(C(=O)C2NC(=O)OC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C1OCC(N1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C14H18N4O3/c1-14(2,3)12-15-4-8-5-18(6-9(8)16-12)11(19)10-7-21-13(20)17-10/h4,10H,5-7H2,1-3H3,(H,17,20)
• InChIKey: VHASOHMCJGHKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-oxazolidin-2-one
• Synonyms: 4-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0683324
• LogD (pH = 7.4): 1.0683391
• Log P: 1.0683688
• Molar Refractivity: 74.0988 cm^3
• Polarizability: 28.605692 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.35
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2