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

• ChemBase ID: 366630
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)CNC(=O)C(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-4-12-15-5-10-7-18(8-11(10)17-12)13(19)6-16-14(20)9(2)3/h5,9H,4,6-8H2,1-3H3,(H,16,20)
• InChIKey: SXQYTMGLZYWRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.573075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5188539
• LogD (pH = 7.4): 0.51893
• Log P: 0.51893365
• Molar Refractivity: 74.8248 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