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6-cyclopentyl-3-{[(5-ethylpyrimidin-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
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ChemBase ID:
321640
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Molecular Formular:
C20H25N5O2
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Molecular Mass:
367.4448
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Monoisotopic Mass:
367.20082507
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SMILES and InChIs
SMILES:
c12C(=O)N(Cc1nc(c(c2)CNc1ncc(cn1)CC)OC)C1CCCC1
Canonical SMILES:
COc1nc2CN(C(=O)c2cc1CNc1ncc(cn1)CC)C1CCCC1
InChI:
InChI=1S/C20H25N5O2/c1-3-13-9-21-20(22-10-13)23-11-14-8-16-17(24-18(14)27-2)12-25(19(16)26)15-6-4-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,21,22,23)
InChIKey:
LBAQUGMJBBWQIW-UHFFFAOYSA-N
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Cite this record
CBID:321640 http://www.chembase.cn/molecule-321640.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-cyclopentyl-3-{[(5-ethylpyrimidin-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
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IUPAC Traditional name
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6-cyclopentyl-3-{[(5-ethylpyrimidin-2-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
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Synonyms
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6-cyclopentyl-3-{[(5-ethylpyrimidin-2-yl)amino]methyl}-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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13.958545
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.5864081
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LogD (pH = 7.4)
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2.5882466
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Log P
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2.5882702
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Molar Refractivity
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105.0541 cm3
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Polarizability
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38.77865 Å3
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Polar Surface Area
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80.24 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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2.49
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LOG S
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-4.01
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Polar Surface Area
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80.24 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent