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N-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutan-2-yl)acetamide
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ChemBase ID:
410247
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Molecular Formular:
C14H20N4O2
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Molecular Mass:
276.3342
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Monoisotopic Mass:
276.1586259
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SMILES and InChIs
SMILES:
N1(C(=O)CC(NC(=O)C)C)Cc2c(nc(nc2)CC)C1
Canonical SMILES:
CCc1ncc2c(n1)CN(C2)C(=O)CC(NC(=O)C)C
InChI:
InChI=1S/C14H20N4O2/c1-4-13-15-6-11-7-18(8-12(11)17-13)14(20)5-9(2)16-10(3)19/h6,9H,4-5,7-8H2,1-3H3,(H,16,19)
InChIKey:
HXCYBAISRYCBTR-UHFFFAOYSA-N
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Cite this record
CBID:410247 http://www.chembase.cn/molecule-410247.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutan-2-yl)acetamide
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IUPAC Traditional name
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N-(4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutan-2-yl)acetamide
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Synonyms
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N-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-3-oxopropyl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.022939
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.06550272
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LogD (pH = 7.4)
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-0.06542391
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Log P
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-0.0654229
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Molar Refractivity
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74.7416 cm3
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Polarizability
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28.590519 Å3
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Polar Surface Area
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75.19 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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-1.23
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LOG S
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-1.48
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Polar Surface Area
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75.19 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent