1,3-dimethyl-5-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 453637
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1)C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1C(=O)N(C(=O)N1C)C)C
• InChI: InChI=1S/C17H23N5O3/c1-10(2)5-14-18-7-11-8-22(9-12(11)19-14)15(23)6-13-16(24)21(4)17(25)20(13)3/h7,10,13H,5-6,8-9H2,1-4H3
• InChIKey: QWMHKSZHAJGRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 5-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166434
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3526356
• LogD (pH = 7.4): 0.35270235
• Log P: 0.35270327
• Molar Refractivity: 90.6946 cm^3
• Polarizability: 34.64101 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.28
• LOG S: -1.94
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4