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N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

ChemBase ID: 420204
Molecular Formular: C18H21N3O2
Molecular Mass: 311.37824
Monoisotopic Mass: 311.16337693
SMILES and InChIs

SMILES:
n1c(c(C(=O)NCC2CCCCC2)cnc1c1ccccc1)O
Canonical SMILES:
O=C(c1cnc(nc1O)c1ccccc1)NCC1CCCCC1
InChI:
InChI=1S/C18H21N3O2/c22-17(20-11-13-7-3-1-4-8-13)15-12-19-16(21-18(15)23)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H,20,22)(H,19,21,23)
InChIKey:
PGDAYJIWOCGESR-UHFFFAOYSA-N

Cite this record

CBID:420204 http://www.chembase.cn/molecule-420204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide
IUPAC Traditional name
N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide
Synonyms
N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.793046  H Acceptors
H Donor LogD (pH = 5.5) 4.4224195 
LogD (pH = 7.4) 4.4222527  Log P 4.4224234 
Molar Refractivity 100.1479 cm3 Polarizability 34.419983 Å3
Polar Surface Area 75.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.89  LOG S -4.79 
Polar Surface Area 75.11 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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