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3-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
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ChemBase ID:
322223
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Molecular Formular:
C18H20N6O3
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Molecular Mass:
368.3898
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Monoisotopic Mass:
368.15968853
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SMILES and InChIs
SMILES:
c12C(=O)N(Cc1nc(c(c2)CNc1c2c(nc(n1)C)onc2C)OC)CC
Canonical SMILES:
CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc(C)nc2c1c(C)no2
InChI:
InChI=1S/C18H20N6O3/c1-5-24-8-13-12(18(24)25)6-11(16(22-13)26-4)7-19-15-14-9(2)23-27-17(14)21-10(3)20-15/h6H,5,7-8H2,1-4H3,(H,19,20,21)
InChIKey:
HWTAZCBKZPZXQD-UHFFFAOYSA-N
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Cite this record
CBID:322223 http://www.chembase.cn/molecule-322223.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
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IUPAC Traditional name
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3-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-6-ethyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
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Synonyms
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3-{[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]methyl}-6-ethyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-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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14.008588
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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1.2883754
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LogD (pH = 7.4)
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1.2885346
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Log P
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1.2885368
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Molar Refractivity
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101.053 cm3
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Polarizability
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36.800625 Å3
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Polar Surface Area
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106.27 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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0.54
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LOG S
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-3.57
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Polar Surface Area
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106.27 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent