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6-(methoxymethyl)-N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemBase ID: 450151
Molecular Formular: C18H21N7O
Molecular Mass: 351.40564
Monoisotopic Mass: 351.18075833
SMILES and InChIs

SMILES:
c12c(nc(nc1N(Cc1nc3c([nH]1)ccc(c3)C)C)COC)n(nc2)C
Canonical SMILES:
COCc1nc(N(Cc2nc3c([nH]2)ccc(c3)C)C)c2c(n1)n(C)nc2
InChI:
InChI=1S/C18H21N7O/c1-11-5-6-13-14(7-11)21-15(20-13)9-24(2)17-12-8-19-25(3)18(12)23-16(22-17)10-26-4/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKey:
WSMPMICUXUTAMM-UHFFFAOYSA-N

Cite this record

CBID:450151 http://www.chembase.cn/molecule-450151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(methoxymethyl)-N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Traditional name
6-(methoxymethyl)-N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
6-(methoxymethyl)-N,1-dimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-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 11.740774  H Acceptors
H Donor LogD (pH = 5.5) 2.3898625 
LogD (pH = 7.4) 2.659424  Log P 2.6643748 
Molar Refractivity 111.6172 cm3 Polarizability 38.81555 Å3
Polar Surface Area 84.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.13  LOG S -3.84 
Polar Surface Area 84.75 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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