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3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
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ChemBase ID:
370645
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Molecular Formular:
C17H17N3O3
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Molecular Mass:
311.33518
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Monoisotopic Mass:
311.12699142
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SMILES and InChIs
SMILES:
c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(nc(nc2)CC)C1
Canonical SMILES:
CCc1ncc2c(n1)CN(C2)C(=O)c1coc2c1C(=O)CCC2
InChI:
InChI=1S/C17H17N3O3/c1-2-15-18-6-10-7-20(8-12(10)19-15)17(22)11-9-23-14-5-3-4-13(21)16(11)14/h6,9H,2-5,7-8H2,1H3
InChIKey:
RKBFBYPQNLVBOC-UHFFFAOYSA-N
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Cite this record
CBID:370645 http://www.chembase.cn/molecule-370645.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
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IUPAC Traditional name
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3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
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Synonyms
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3-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-one
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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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15.038118
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.1544099
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LogD (pH = 7.4)
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1.154488
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Log P
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1.1544889
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Molar Refractivity
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84.304 cm3
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Polarizability
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31.1366 Å3
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Polar Surface Area
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76.3 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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-0.27
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LOG S
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-2.55
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Polar Surface Area
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76.3 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent