1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(morpholin-4-yl)butan-1-one

• ChemBase ID: 551206
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)C(N2CCOCC2)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(N1CCOCC1)CC
• InChI: InChI=1S/C16H24N4O2/c1-3-14(19-5-7-22-8-6-19)16(21)20-10-12-9-17-15(4-2)18-13(12)11-20/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: IISYNQUWDCNFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(morpholin-4-yl)butan-1-one
• Synonyms: 2-ethyl-6-(2-morpholin-4-ylbutanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4015308
• LogD (pH = 7.4): 0.96589047
• Log P: 0.9809255
• Molar Refractivity: 84.3413 cm^3
• Polarizability: 32.535923 Å^3
• Polar Surface Area: 58.56 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: 0.3
• LOG S: -2.99
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4