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N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

ChemBase ID: 460273
Molecular Formular: C20H23N5O
Molecular Mass: 349.42952
Monoisotopic Mass: 349.19026038
SMILES and InChIs

SMILES:
c1(c2nc(ncc2C)NCc2cc3c(OC(C3)(C)C)cc2)n(ncc1)C
Canonical SMILES:
Cc1cnc(nc1c1ccnn1C)NCc1ccc2c(c1)CC(O2)(C)C
InChI:
InChI=1S/C20H23N5O/c1-13-11-21-19(24-18(13)16-7-8-23-25(16)4)22-12-14-5-6-17-15(9-14)10-20(2,3)26-17/h5-9,11H,10,12H2,1-4H3,(H,21,22,24)
InChIKey:
PSQDULQHTMCSBZ-UHFFFAOYSA-N

Cite this record

CBID:460273 http://www.chembase.cn/molecule-460273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
IUPAC Traditional name
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
Synonyms
N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 5.5) 3.3960876  LogD (pH = 7.4) 3.3994567 
Log P 3.3995  Molar Refractivity 114.8908 cm3
Polarizability 39.634598 Å3 Polar Surface Area 64.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.097972  H Acceptors
H Donor
Log P 3.87  LOG S -5.05 
Polar Surface Area 64.86 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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