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3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
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ChemBase ID:
470568
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Molecular Formular:
C16H18N4O3
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Molecular Mass:
314.33912
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Monoisotopic Mass:
314.13789046
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SMILES and InChIs
SMILES:
c1(c(=O)n(ccc1)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
Canonical SMILES:
Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cccn(c1=O)C
InChI:
InChI=1S/C16H18N4O3/c1-19-6-3-5-12(15(19)22)16(23)20-7-2-4-11(9-20)13-8-14(21)18-10-17-13/h3,5-6,8,10-11H,2,4,7,9H2,1H3,(H,17,18,21)
InChIKey:
JROPSEYMMYRYOG-UHFFFAOYSA-N
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Cite this record
CBID:470568 http://www.chembase.cn/molecule-470568.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
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Synonyms
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3-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-1-methylpyridin-2(1H)-one
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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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11.721424
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.392549
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LogD (pH = 7.4)
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0.39253175
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Log P
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0.39255223
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Molar Refractivity
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85.8243 cm3
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Polarizability
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31.766455 Å3
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Polar Surface Area
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86.63 Å2
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Rotatable Bonds
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2
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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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1
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Log P
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-1.91
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LOG S
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-1.17
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Polar Surface Area
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88.32 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent