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2-{[(5-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
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ChemBase ID:
470708
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Molecular Formular:
C17H21N7O
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Molecular Mass:
339.39494
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Monoisotopic Mass:
339.18075833
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNc1ncc(C#N)cc1)CCCN(C(=O)N(C)C)C2
Canonical SMILES:
N#Cc1ccc(nc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
InChI:
InChI=1S/C17H21N7O/c1-22(2)17(25)23-6-3-7-24-15(12-23)8-14(21-24)11-20-16-5-4-13(9-18)10-19-16/h4-5,8,10H,3,6-7,11-12H2,1-2H3,(H,19,20)
InChIKey:
PNCAJPQOIZGMGY-UHFFFAOYSA-N
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Cite this record
CBID:470708 http://www.chembase.cn/molecule-470708.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(5-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
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IUPAC Traditional name
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2-{[(5-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
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Synonyms
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2-{[(5-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
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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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18.19147
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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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LogD (pH = 5.5)
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0.002590503
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LogD (pH = 7.4)
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0.0032356896
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Log P
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0.0032439216
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Molar Refractivity
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107.1817 cm3
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Polarizability
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35.17245 Å3
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Polar Surface Area
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90.08 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.77
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LOG S
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-2.6
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Polar Surface Area
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90.08 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent