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1,3-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

ChemBase ID: 510212
Molecular Formular: C13H13N7S
Molecular Mass: 299.35422
Monoisotopic Mass: 299.09531445
SMILES and InChIs

SMILES:
c12c(c(nn2C)C)sc(n1)NCc1c2n(nc1)cccn2
Canonical SMILES:
Cc1nn(c2c1sc(n2)NCc1cnn2c1nccc2)C
InChI:
InChI=1S/C13H13N7S/c1-8-10-12(19(2)18-8)17-13(21-10)15-6-9-7-16-20-5-3-4-14-11(9)20/h3-5,7H,6H2,1-2H3,(H,15,17)
InChIKey:
LCSPPHASNQAPIU-UHFFFAOYSA-N

Cite this record

CBID:510212 http://www.chembase.cn/molecule-510212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
IUPAC Traditional name
1,3-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
Synonyms
1,3-dimethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-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 13.8903675  H Acceptors
H Donor LogD (pH = 5.5) 1.2444144 
LogD (pH = 7.4) 1.2449361  Log P 1.2449429 
Molar Refractivity 102.821 cm3 Polarizability 29.952566 Å3
Polar Surface Area 72.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.04  LOG S -3.38 
Polar Surface Area 72.93 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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