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2-{2-[(2-ethylpiperidin-1-yl)methyl]phenyl}-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
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ChemBase ID:
510102
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Molecular Formular:
C22H31N3O
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Molecular Mass:
353.50104
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Monoisotopic Mass:
353.24671263
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SMILES and InChIs
SMILES:
c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN2C(CC)CCCC2)cccc1
Canonical SMILES:
CCC1CCCCN1Cc1ccccc1c1nc(CC(C)C)cc(=O)[nH]1
InChI:
InChI=1S/C22H31N3O/c1-4-19-10-7-8-12-25(19)15-17-9-5-6-11-20(17)22-23-18(13-16(2)3)14-21(26)24-22/h5-6,9,11,14,16,19H,4,7-8,10,12-13,15H2,1-3H3,(H,23,24,26)
InChIKey:
SUAHNMOYKFIAOT-UHFFFAOYSA-N
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Cite this record
CBID:510102 http://www.chembase.cn/molecule-510102.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[(2-ethylpiperidin-1-yl)methyl]phenyl}-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
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IUPAC Traditional name
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2-{2-[(2-ethylpiperidin-1-yl)methyl]phenyl}-6-(2-methylpropyl)-3H-pyrimidin-4-one
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Synonyms
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2-{2-[(2-ethylpiperidin-1-yl)methyl]phenyl}-6-isobutylpyrimidin-4(3H)-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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8.899272
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.1546229
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LogD (pH = 7.4)
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2.4536579
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Log P
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3.6867037
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Molar Refractivity
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109.1404 cm3
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Polarizability
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41.559082 Å3
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Polar Surface Area
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44.7 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.54
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LOG S
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-5.66
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Polar Surface Area
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48.99 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent