1-(3,5-dimethyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 744400
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)C)C(=O)C
• InChI: InChI=1S/C21H20N4O2/c1-12-18(13(2)23-19(12)14(3)26)21(27)25-10-16-9-22-20(24-17(16)11-25)15-7-5-4-6-8-15/h4-9,23H,10-11H2,1-3H3
• InChIKey: PAWYWHYGMNEZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.316703
• LogD (pH = 7.4): 2.316717
• Log P: 2.3167205
• Molar Refractivity: 114.8802 cm^3
• Polarizability: 39.166515 Å^3
• Polar Surface Area: 78.95 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: 1.77
• LOG S: -3.34
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3