4-(2,3-dihydro-1-benzofuran-7-yl)-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 610745
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c12c(c3c4OCCc4ccc3)ncnc1[nH]cc2
• Canonical SMILES: C1Cc2c(O1)c(ccc2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H11N3O/c1-2-9-5-7-18-13(9)10(3-1)12-11-4-6-15-14(11)17-8-16-12/h1-4,6,8H,5,7H2,(H,15,16,17)
• InChIKey: OLWMXWWEILBQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1-benzofuran-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-(2,3-dihydro-1-benzofuran-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-(2,3-dihydro-1-benzofuran-7-yl)-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1686442
• LogD (pH = 7.4): 2.426691
• Log P: 2.4312525
• Molar Refractivity: 68.2984 cm^3
• Polarizability: 27.626022 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -2.48
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1