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1,3-dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboximidamide
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ChemBase ID:
71934
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Molecular Formular:
C17H26N4O3
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Molecular Mass:
334.41334
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Monoisotopic Mass:
334.20049071
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SMILES and InChIs
SMILES:
c1(n(c(=O)n(c(=O)c1C(=N)N)C1CCCCC1)C1CCCCC1)O
Canonical SMILES:
NC(=N)c1c(O)n(C2CCCCC2)c(=O)n(c1=O)C1CCCCC1
InChI:
InChI=1S/C17H26N4O3/c18-14(19)13-15(22)20(11-7-3-1-4-8-11)17(24)21(16(13)23)12-9-5-2-6-10-12/h11-12,22H,1-10H2,(H3,18,19)
InChIKey:
LWFKHQKALBEEOQ-UHFFFAOYSA-N
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Cite this record
CBID:71934 http://www.chembase.cn/molecule-71934.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,3-dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboximidamide
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IUPAC Traditional name
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1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
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Synonyms
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1,3-Dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboximidamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.7202787
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.5105982E-4
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LogD (pH = 7.4)
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0.8107228
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Log P
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0.8092349
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Molar Refractivity
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109.5602 cm3
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Polarizability
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34.55996 Å3
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Polar Surface Area
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110.72 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent