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2-[(1E)-3,3-dimethylbut-1-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

ChemBase ID: 320601
Molecular Formular: C13H19N3O2
Molecular Mass: 249.30886
Monoisotopic Mass: 249.14772686
SMILES and InChIs

SMILES:
c12C(C(=O)O)NCCc2[nH]c(n1)/C=C/C(C)(C)C
Canonical SMILES:
OC(=O)C1NCCc2c1nc([nH]2)/C=C/C(C)(C)C
InChI:
InChI=1S/C13H19N3O2/c1-13(2,3)6-4-9-15-8-5-7-14-11(12(17)18)10(8)16-9/h4,6,11,14H,5,7H2,1-3H3,(H,15,16)(H,17,18)/b6-4+
InChIKey:
CLUUEWFYSVKNNT-GQCTYLIASA-N

Cite this record

CBID:320601 http://www.chembase.cn/molecule-320601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1E)-3,3-dimethylbut-1-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
IUPAC Traditional name
2-[(1E)-3,3-dimethylbut-1-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
Synonyms
2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11029103 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 1.4885015  H Acceptors
H Donor LogD (pH = 5.5) -0.94539034 
LogD (pH = 7.4) -0.91228724  Log P -0.87415725 
Molar Refractivity 69.4028 cm3 Polarizability 26.625849 Å3
Polar Surface Area 78.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.07  LOG S -3.15 
Polar Surface Area 78.01 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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