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

• ChemBase ID: 860900
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)coc2c1cccc2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1coc2c1cccc2)C
• InChI: InChI=1S/C19H19N3O2/c1-12(2)7-18-20-8-13-9-22(10-16(13)21-18)19(23)15-11-24-17-6-4-3-5-14(15)17/h3-6,8,11-12H,7,9-10H2,1-2H3
• InChIKey: ORMRAISRRFYKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(1-benzofuran-3-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-(1-benzofuran-3-ylcarbonyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0984466
• LogD (pH = 7.4): 3.0985134
• Log P: 3.098514
• Molar Refractivity: 91.4811 cm^3
• Polarizability: 35.585022 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -2.76
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3