6-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 690345
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(c(o2)C)C(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C20H21N3O3/c1-4-18-21-9-13-10-23(11-16(13)22-18)20(24)19-12(3)26-17-7-6-14(25-5-2)8-15(17)19/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: AUKUFQCQWSNLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6804895
• LogD (pH = 7.4): 2.680568
• Log P: 2.6805692
• Molar Refractivity: 98.693 cm^3
• Polarizability: 38.02371 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -3.0
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4