2-tert-butyl-6-(oxane-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 644875
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)C2OCCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)C1CCCCO1
• InChI: InChI=1S/C16H23N3O2/c1-16(2,3)15-17-8-11-9-19(10-12(11)18-15)14(20)13-6-4-5-7-21-13/h8,13H,4-7,9-10H2,1-3H3
• InChIKey: DJBJIDWFEKOHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-(oxane-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-tert-butyl-6-(oxane-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-tert-butyl-6-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.923979
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.232443
• LogD (pH = 7.4): 2.2324786
• Log P: 2.2324789
• Molar Refractivity: 80.2361 cm^3
• Polarizability: 31.006155 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -1.68
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2