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

• ChemBase ID: 693804
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: N1(C(=O)c2oc3c(c2)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C19H19N3O2/c1-12(2)7-18-20-9-14-10-22(11-15(14)21-18)19(23)17-8-13-5-3-4-6-16(13)24-17/h3-6,8-9,12H,7,10-11H2,1-2H3
• InChIKey: GKWVGDFVTSRNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(1-benzofuran-2-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-(1-benzofuran-2-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): 2.9740744
• LogD (pH = 7.4): 2.974141
• Log P: 2.9741416
• Molar Refractivity: 91.3586 cm^3
• Polarizability: 35.58718 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: 1.05
• LOG S: -2.44
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3