2-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4H-chromen-4-one

• ChemBase ID: 756541
• Molecular Formular: C22H16N4O3
• Molecular Mass: 384.38744
• Monoisotopic Mass: 384.12224039
• SMILES: N1(C(=O)c2cc(=O)c3c(o2)cccc3)Cc2c(nc(nc2c2ccccc2)N)C1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C22H16N4O3/c23-22-24-16-12-26(11-15(16)20(25-22)13-6-2-1-3-7-13)21(28)19-10-17(27)14-8-4-5-9-18(14)29-19/h1-10H,11-12H2,(H2,23,24,25)
• InChIKey: DWPIQLQWMOZEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4526458
• LogD (pH = 7.4): 2.4540956
• Log P: 2.4541142
• Molar Refractivity: 108.9289 cm^3
• Polarizability: 41.497944 Å^3
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -3.08
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 2