4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 647661
• Molecular Formular: C22H16N4O2
• Molecular Mass: 368.38804
• Monoisotopic Mass: 368.12732577
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C22H16N4O2/c27-20-10-17(16-8-4-5-9-18(16)24-20)22(28)26-12-15-11-23-21(25-19(15)13-26)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,24,27)
• InChIKey: BRLKRYSZKVFZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-quinolin-2-one
• Synonyms: 4-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0487251
• LogD (pH = 7.4): 3.048742
• Log P: 3.0487428
• Molar Refractivity: 117.6144 cm^3
• Polarizability: 40.222305 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.49
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2