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N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
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ChemBase ID:
410288
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Molecular Formular:
C15H24N4O2
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Molecular Mass:
292.37666
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Monoisotopic Mass:
292.18992603
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SMILES and InChIs
SMILES:
n1c(cc(nc1C)CNC(=O)C1CN(C(C)C)CCC1)O
Canonical SMILES:
O=C(C1CCCN(C1)C(C)C)NCc1cc(O)nc(n1)C
InChI:
InChI=1S/C15H24N4O2/c1-10(2)19-6-4-5-12(9-19)15(21)16-8-13-7-14(20)18-11(3)17-13/h7,10,12H,4-6,8-9H2,1-3H3,(H,16,21)(H,17,18,20)
InChIKey:
JDNGYXCXUOWITC-UHFFFAOYSA-N
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Cite this record
CBID:410288 http://www.chembase.cn/molecule-410288.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
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IUPAC Traditional name
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N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-isopropylpiperidine-3-carboxamide
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Synonyms
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N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1-isopropyl-3-piperidinecarboxamide
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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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12.006055
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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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-2.1252065
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LogD (pH = 7.4)
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-0.8413955
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Log P
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1.4006323
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Molar Refractivity
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81.7758 cm3
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Polarizability
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31.341047 Å3
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Polar Surface Area
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78.35 Å2
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Rotatable Bonds
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4
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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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-0.8
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LOG S
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-1.96
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Polar Surface Area
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78.35 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent