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3-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one

ChemBase ID: 370921
Molecular Formular: C18H19N5O
Molecular Mass: 321.37636
Monoisotopic Mass: 321.15896025
SMILES and InChIs

SMILES:
n12c(nc(cc1NC1C(=O)NCC1)c1ccccc1)c(c(n2)C)C
Canonical SMILES:
O=C1NCCC1Nc1cc(nc2n1nc(c2C)C)c1ccccc1
InChI:
InChI=1S/C18H19N5O/c1-11-12(2)22-23-16(20-14-8-9-19-18(14)24)10-15(21-17(11)23)13-6-4-3-5-7-13/h3-7,10,14,20H,8-9H2,1-2H3,(H,19,24)
InChIKey:
IBDWMIWLNUWHPS-UHFFFAOYSA-N

Cite this record

CBID:370921 http://www.chembase.cn/molecule-370921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
IUPAC Traditional name
3-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
Synonyms
3-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-pyrrolidinone

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 14.045315  H Acceptors
H Donor LogD (pH = 5.5) 1.8877391 
LogD (pH = 7.4) 1.8880132  Log P 1.8880168 
Molar Refractivity 103.0628 cm3 Polarizability 35.841015 Å3
Polar Surface Area 71.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.06  LOG S -2.45 
Polar Surface Area 71.32 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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