1-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase ID: 662141
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1Cc2c(nc(nc2c2ccccc2)N)C1)C
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C22H20N6O/c1-14(28-13-24-17-9-5-6-10-19(17)28)21(29)27-11-16-18(12-27)25-22(23)26-20(16)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H2,23,25,26)
• InChIKey: OMIZSPPBGRNZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{2-amino-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,3-benzodiazol-1-yl)propan-1-one
• Synonyms: 6-[2-(1H-benzimidazol-1-yl)propanoyl]-4-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.352446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4206963
• LogD (pH = 7.4): 2.6818123
• Log P: 2.686935
• Molar Refractivity: 110.7792 cm^3
• Polarizability: 44.25067 Å^3
• Polar Surface Area: 89.93 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: 2.41
• LOG S: -4.06
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3