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103586-12-5 molecular structure
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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

ChemBase ID: 127782
Molecular Formular: C15H17N5O
Molecular Mass: 283.32838
Monoisotopic Mass: 283.14331019
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

Cite this record

CBID:127782 http://www.chembase.cn/molecule-127782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
IUPAC Traditional name
4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
Synonyms
ICI-190,622
CAS Number
103586-12-5
PubChem SID
162222100
PubChem CID
128415
Wikipedia Title
ICI-190,622

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.858767  H Acceptors
H Donor LogD (pH = 5.5) 1.3635054 
LogD (pH = 7.4) 1.5465248  Log P 1.549588 
Molar Refractivity 94.759 cm3 Polarizability 30.370083 Å3
Polar Surface Area 85.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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