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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
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ChemBase ID:
510212
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Molecular Formular:
C13H13N7S
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Molecular Mass:
299.35422
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Monoisotopic Mass:
299.09531445
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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
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Cite this record
CBID:510212 http://www.chembase.cn/molecule-510212.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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1,3-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
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Synonyms
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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
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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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13.8903675
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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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1.2444144
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LogD (pH = 7.4)
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1.2449361
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Log P
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1.2449429
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Molar Refractivity
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102.821 cm3
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Polarizability
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29.952566 Å3
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Polar Surface Area
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72.93 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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1.04
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LOG S
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-3.38
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Polar Surface Area
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72.93 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