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

• ChemBase ID: 705072
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C2)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N4O3/c23-22-24-17-12-26(11-16(17)21(25-22)15-4-2-1-3-5-15)20(27)9-7-14-6-8-18-19(10-14)29-13-28-18/h1-6,8,10H,7,9,11-13H2,(H2,23,24,25)
• InChIKey: MBXGHOJUZBLONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.834334
• LogD (pH = 7.4): 2.835785
• Log P: 2.8358035
• Molar Refractivity: 108.069 cm^3
• Polarizability: 42.36256 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.21
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 4