2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3-benzoxazole

• ChemBase ID: 839001
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc2c(o1)cccc2
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1nc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C17H18N4O/c1-17(2,3)15-18-8-11-9-21(10-13(11)19-15)16-20-12-6-4-5-7-14(12)22-16/h4-8H,9-10H2,1-3H3
• InChIKey: DQXZEGZCUHTFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3455424
• LogD (pH = 7.4): 4.3455806
• Log P: 4.345581
• Molar Refractivity: 84.2611 cm^3
• Polarizability: 33.001225 Å^3
• Polar Surface Area: 55.05 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: 2.45
• LOG S: -3.44
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2