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3-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

ChemBase ID: 323242
Molecular Formular: C21H29N5O2
Molecular Mass: 383.48726
Monoisotopic Mass: 383.23212519
SMILES and InChIs

SMILES:
n1c(cc(nc1N)c1cc(cc(c1)CCC1NCCCC1)O)N1CCOCC1
Canonical SMILES:
Oc1cc(CCC2CCCCN2)cc(c1)c1cc(nc(n1)N)N1CCOCC1
InChI:
InChI=1S/C21H29N5O2/c22-21-24-19(14-20(25-21)26-7-9-28-10-8-26)16-11-15(12-18(27)13-16)4-5-17-3-1-2-6-23-17/h11-14,17,23,27H,1-10H2,(H2,22,24,25)
InChIKey:
GYJXOHXZZRIRAC-UHFFFAOYSA-N

Cite this record

CBID:323242 http://www.chembase.cn/molecule-323242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
IUPAC Traditional name
3-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
Synonyms
3-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11404079 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 9.570877  H Acceptors
H Donor LogD (pH = 5.5) -1.0832916 
LogD (pH = 7.4) 0.5853718  Log P 2.471237 
Molar Refractivity 112.3466 cm3 Polarizability 43.307304 Å3
Polar Surface Area 96.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -2.21 
Polar Surface Area 96.53 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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