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N2-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

ChemBase ID: 510050
Molecular Formular: C13H22FN5
Molecular Mass: 267.3456832
Monoisotopic Mass: 267.18592395
SMILES and InChIs

SMILES:
n1c(c(cnc1NCC1N(CCC1)CC)F)N(C)C
Canonical SMILES:
CCN1CCCC1CNc1ncc(c(n1)N(C)C)F
InChI:
InChI=1S/C13H22FN5/c1-4-19-7-5-6-10(19)8-15-13-16-9-11(14)12(17-13)18(2)3/h9-10H,4-8H2,1-3H3,(H,15,16,17)
InChIKey:
UCDWVUZKRYHKFS-UHFFFAOYSA-N

Cite this record

CBID:510050 http://www.chembase.cn/molecule-510050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N2-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
IUPAC Traditional name
N2-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
Synonyms
N~2~-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40463480 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 15.606198  H Acceptors
H Donor LogD (pH = 5.5) -1.1688015 
LogD (pH = 7.4) 0.5447806  Log P 1.88752 
Molar Refractivity 77.7995 cm3 Polarizability 27.86838 Å3
Polar Surface Area 44.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.66  LOG S -1.67 
Polar Surface Area 44.29 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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