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4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
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ChemBase ID:
127782
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Molecular Formular:
C15H17N5O
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Molecular Mass:
283.32838
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Monoisotopic Mass:
283.14331019
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SMILES and InChIs
SMILES:
CC#CCCn1c2ncc(c(c2cn1)N)C(=O)NCC=C
Canonical SMILES:
C=CCNC(=O)c1cnc2c(c1N)cnn2CCC#CC
InChI:
InChI=1S/C15H17N5O/c1-3-5-6-8-20-14-11(10-19-20)13(16)12(9-18-14)15(21)17-7-4-2/h4,9-10H,2,6-8H2,1H3,(H2,16,18)(H,17,21)
InChIKey:
ZPOHUNITDKKDQD-UHFFFAOYSA-N
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Cite this record
CBID:127782 http://www.chembase.cn/molecule-127782.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
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IUPAC Traditional name
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4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.858767
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.3635054
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LogD (pH = 7.4)
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1.5465248
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Log P
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1.549588
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Molar Refractivity
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94.759 cm3
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Polarizability
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30.370083 Å3
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Polar Surface Area
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85.83 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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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent