N-(3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)acetamide

• ChemBase ID: 691061
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-14(26)23-18-9-5-8-16(10-18)21(27)25-12-17-11-22-20(24-19(17)13-25)15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,23,26)
• InChIKey: KWFAXVKQYRSZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)acetamide
• IUPAC Traditional name: N-(3-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)acetamide
• Synonyms: N-{3-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.619543
• LogD (pH = 7.4): 2.61956
• Log P: 2.6195605
• Molar Refractivity: 114.5132 cm^3
• Polarizability: 39.064606 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.79
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3