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

• ChemBase ID: 420398
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)C(NC(=O)CC)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCC(=O)NC(C(=O)N1Cc2c(C1)cnc(n2)CC)C
• InChI: InChI=1S/C14H20N4O2/c1-4-12-15-6-10-7-18(8-11(10)17-12)14(20)9(3)16-13(19)5-2/h6,9H,4-5,7-8H2,1-3H3,(H,16,19)
• InChIKey: PEKXUZKDRDUDPP-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)propanamide
• IUPAC Traditional name: N-(1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)propanamide
• Synonyms: N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-2-oxoethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.377295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50668824
• LogD (pH = 7.4): 0.5067628
• Log P: 0.506768
• Molar Refractivity: 74.7442 cm^3
• Polarizability: 28.590519 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.21
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4