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N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
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ChemBase ID:
410052
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Molecular Formular:
C20H25N3O3
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Molecular Mass:
355.4308
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Monoisotopic Mass:
355.18959168
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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
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Cite this record
CBID:410052 http://www.chembase.cn/molecule-410052.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
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IUPAC Traditional name
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N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
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Synonyms
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N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.934938
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.5915961
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LogD (pH = 7.4)
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3.591478
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Log P
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3.5916016
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Molar Refractivity
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100.1022 cm3
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Polarizability
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37.970566 Å3
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Polar Surface Area
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86.55 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.93
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LOG S
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-3.44
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Polar Surface Area
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86.55 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent