2-tert-butyl-5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole

• ChemBase ID: 552964
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(oc(nn1)C(C)(C)C)N1Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-20(2,3)18-23-24-19(27-18)25-11-14-10-21-17(22-16(14)12-25)9-13-5-7-15(26-4)8-6-13/h5-8,10H,9,11-12H2,1-4H3
• InChIKey: ZEUZEQOQCFBBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole
• IUPAC Traditional name: 2-tert-butyl-5-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole
• Synonyms: 6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.599511
• LogD (pH = 7.4): 3.5995266
• Log P: 3.599527
• Molar Refractivity: 104.1474 cm^3
• Polarizability: 38.500095 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.36
• LOG S: -4.66
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5