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2-(adamantan-1-yl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

ChemBase ID: 340489
Molecular Formular: C21H25N5O2
Molecular Mass: 379.4555
Monoisotopic Mass: 379.20082507
SMILES and InChIs

SMILES:
C12(c3nc(c(C(=O)NC(c4ncncc4)C)cn3)O)CC3CC(C2)CC(C1)C3
Canonical SMILES:
O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NC(c1ccncn1)C
InChI:
InChI=1S/C21H25N5O2/c1-12(17-2-3-22-11-24-17)25-18(27)16-10-23-20(26-19(16)28)21-7-13-4-14(8-21)6-15(5-13)9-21/h2-3,10-15H,4-9H2,1H3,(H,25,27)(H,23,26,28)
InChIKey:
KSCAWLFHOWHOFU-UHFFFAOYSA-N

Cite this record

CBID:340489 http://www.chembase.cn/molecule-340489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(adamantan-1-yl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
IUPAC Traditional name
2-(adamantan-1-yl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
Synonyms
2-(1-adamantyl)-4-hydroxy-N-(1-pyrimidin-4-ylethyl)pyrimidine-5-carboxamide

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 10.863885  H Acceptors
H Donor LogD (pH = 5.5) 3.509354 
LogD (pH = 7.4) 3.5092342  Log P 3.5093794 
Molar Refractivity 104.6094 cm3 Polarizability 39.646168 Å3
Polar Surface Area 100.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.18  LOG S -3.83 
Polar Surface Area 100.89 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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