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85371-64-8 molecular structure
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(Z)-1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine

ChemBase ID: 128987
Molecular Formular: C13H19N5
Molecular Mass: 245.32346
Monoisotopic Mass: 245.16404563
SMILES and InChIs

SMILES:
CC(C(C)(C)C)/N=C(\NC#N)/Nc1ccncc1
Canonical SMILES:
CC(C(C)(C)C)/N=C(/Nc1ccncc1)\NC#N
InChI:
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
InChIKey:
IVVNZDGDKPTYHK-UHFFFAOYSA-N

Cite this record

CBID:128987 http://www.chembase.cn/molecule-128987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine
IUPAC Traditional name
(Z)-1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine
Synonyms
Pinacidil
CAS Number
85371-64-8
PubChem SID
162223289
PubChem CID
4826
ATC CODE
C02DG01
CHEMBL
1159
IUPHAR ligand ID
2412
Wikipedia Title
Pinacidil

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.505377  H Acceptors
H Donor LogD (pH = 5.5) 1.9396375 
LogD (pH = 7.4) 2.2438154  Log P 2.2502475 
Molar Refractivity 72.8113 cm3 Polarizability 26.998304 Å3
Polar Surface Area 73.1 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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INTERNET

INTERNET

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