N-(3,5-dimethylphenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 370856
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1cc(cc(c1)C)C)C2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H18N4O2/c1-9-4-10(2)6-12(5-9)19-16(22)20-7-13-14(8-20)17-11(3)18-15(13)21/h4-6H,7-8H2,1-3H3,(H,19,22)(H,17,18,21)
• InChIKey: MXNCVRWSCCQLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: N-(3,5-dimethylphenyl)-2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.188278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1495329
• LogD (pH = 7.4): 1.1434089
• Log P: 1.1496178
• Molar Refractivity: 85.7952 cm^3
• Polarizability: 31.174047 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.73
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1