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N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine

ChemBase ID: 340149
Molecular Formular: C18H22N6OS
Molecular Mass: 370.47188
Monoisotopic Mass: 370.15758035
SMILES and InChIs

SMILES:
c12c(c(nc(n1)CC)NC1CN(C(=O)c3sccc3)CCC1)cnn2C
Canonical SMILES:
CCc1nc(NC2CCCN(C2)C(=O)c2cccs2)c2c(n1)n(C)nc2
InChI:
InChI=1S/C18H22N6OS/c1-3-15-21-16(13-10-19-23(2)17(13)22-15)20-12-6-4-8-24(11-12)18(25)14-7-5-9-26-14/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3,(H,20,21,22)
InChIKey:
HMAPKKONYBCWLB-UHFFFAOYSA-N

Cite this record

CBID:340149 http://www.chembase.cn/molecule-340149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
IUPAC Traditional name
N-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
Synonyms
6-ethyl-1-methyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 17.789333  H Acceptors
H Donor LogD (pH = 5.5) 2.4246836 
LogD (pH = 7.4) 2.5669055  Log P 2.5690603 
Molar Refractivity 114.7265 cm3 Polarizability 38.297493 Å3
Polar Surface Area 75.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -3.34 
Polar Surface Area 75.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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