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

• ChemBase ID: 769910
• Molecular Formular: C20H16N6O
• Molecular Mass: 356.38064
• Monoisotopic Mass: 356.13855916
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H16N6O/c1-13-16(10-21-18-7-8-23-26(13)18)20(27)25-11-15-9-22-19(24-17(15)12-25)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: DBXRCFKFIBNZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.217454
• LogD (pH = 7.4): 2.217509
• Log P: 2.2175097
• Molar Refractivity: 122.5155 cm^3
• Polarizability: 38.013767 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.16
• LOG S: -2.79
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 2