N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)methanesulfonamide

• ChemBase ID: 603244
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: N1(C(=O)C(NS(=O)(=O)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C12H18N4O3S/c1-4-11-13-5-9-6-16(7-10(9)14-11)12(17)8(2)15-20(3,18)19/h5,8,15H,4,6-7H2,1-3H3
• InChIKey: KMMFLXPEMYMZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)methanesulfonamide
• Synonyms: N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-2-oxoethyl]methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.123884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51353616
• LogD (pH = 7.4): -0.5141965
• Log P: -0.51344675
• Molar Refractivity: 73.7183 cm^3
• Polarizability: 29.07778 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.19
• LOG S: -1.67
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3