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

• ChemBase ID: 858155
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)OCC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-5-26-18-8-7-15(10-19(18)27-6-2)21(25)24-12-16-11-22-20(9-14(3)4)23-17(16)13-24/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3
• InChIKey: FCKDDJSRMIOEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.130581
• LogD (pH = 7.4): 3.1306472
• Log P: 3.1306481
• Molar Refractivity: 105.0636 cm^3
• Polarizability: 39.924877 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.02
• LOG S: -4.47
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7