6-(2,5-dimethylbenzoyl)-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 821935
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)Cc2c(nc(nc2c2cnccc2)N)C1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1Cc2c(C1)c(nc(n2)N)c1cccnc1)C
• InChI: InChI=1S/C20H19N5O/c1-12-5-6-13(2)15(8-12)19(26)25-10-16-17(11-25)23-20(21)24-18(16)14-4-3-7-22-9-14/h3-9H,10-11H2,1-2H3,(H2,21,23,24)
• InChIKey: YORXWZFSSRHZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylbenzoyl)-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-(2,5-dimethylbenzoyl)-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 6-(2,5-dimethylbenzoyl)-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.305672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.575983
• LogD (pH = 7.4): 2.596734
• Log P: 2.5970063
• Molar Refractivity: 101.5752 cm^3
• Polarizability: 38.64118 Å^3
• Polar Surface Area: 85.0 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: 0.92
• LOG S: -2.5
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 2