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1-cycloheptyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

ChemBase ID: 866194
Molecular Formular: C18H28N4O
Molecular Mass: 316.44112
Monoisotopic Mass: 316.22631154
SMILES and InChIs

SMILES:
N1(C(=O)CC(Nc2nc(ncc2CC)C)C1)C1CCCCCC1
Canonical SMILES:
CCc1cnc(nc1NC1CC(=O)N(C1)C1CCCCCC1)C
InChI:
InChI=1S/C18H28N4O/c1-3-14-11-19-13(2)20-18(14)21-15-10-17(23)22(12-15)16-8-6-4-5-7-9-16/h11,15-16H,3-10,12H2,1-2H3,(H,19,20,21)
InChIKey:
RFRJFZQKAQZOEA-UHFFFAOYSA-N

Cite this record

CBID:866194 http://www.chembase.cn/molecule-866194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cycloheptyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
IUPAC Traditional name
1-cycloheptyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
Synonyms
1-cycloheptyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66813643 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.130177  H Acceptors
H Donor LogD (pH = 5.5) 2.3448298 
LogD (pH = 7.4) 3.0324905  Log P 3.055903 
Molar Refractivity 93.2122 cm3 Polarizability 35.053787 Å3
Polar Surface Area 58.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.32  LOG S -4.34 
Polar Surface Area 58.12 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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