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N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide

ChemBase ID: 410052
Molecular Formular: C20H25N3O3
Molecular Mass: 355.4308
Monoisotopic Mass: 355.18959168
SMILES and InChIs

SMILES:
C(=O)(c1c(nc(nc1)C)O)N(CC(c1ccccc1)O)C1CCCCC1
Canonical SMILES:
Cc1ncc(c(n1)O)C(=O)N(C1CCCCC1)CC(c1ccccc1)O
InChI:
InChI=1S/C20H25N3O3/c1-14-21-12-17(19(25)22-14)20(26)23(16-10-6-3-7-11-16)13-18(24)15-8-4-2-5-9-15/h2,4-5,8-9,12,16,18,24H,3,6-7,10-11,13H2,1H3,(H,21,22,25)
InChIKey:
ZHEKJPPIHXBUCU-UHFFFAOYSA-N

Cite this record

CBID:410052 http://www.chembase.cn/molecule-410052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
IUPAC Traditional name
N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
Synonyms
N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-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 10.934938  H Acceptors
H Donor LogD (pH = 5.5) 3.5915961 
LogD (pH = 7.4) 3.591478  Log P 3.5916016 
Molar Refractivity 100.1022 cm3 Polarizability 37.970566 Å3
Polar Surface Area 86.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.93  LOG S -3.44 
Polar Surface Area 86.55 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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