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5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
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ChemBase ID:
340497
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Molecular Formular:
C21H26N6
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Molecular Mass:
362.47134
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Monoisotopic Mass:
362.22189486
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SMILES and InChIs
SMILES:
c1(n(ccn1)C)CCC1N(Cc2cnc(nc2)c2ncccc2)CCCC1
Canonical SMILES:
Cn1ccnc1CCC1CCCCN1Cc1cnc(nc1)c1ccccn1
InChI:
InChI=1S/C21H26N6/c1-26-13-11-23-20(26)9-8-18-6-3-5-12-27(18)16-17-14-24-21(25-15-17)19-7-2-4-10-22-19/h2,4,7,10-11,13-15,18H,3,5-6,8-9,12,16H2,1H3
InChIKey:
JFIFZADXLDPFPF-UHFFFAOYSA-N
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Cite this record
CBID:340497 http://www.chembase.cn/molecule-340497.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
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IUPAC Traditional name
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5-({2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
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Synonyms
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5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}methyl)-2-(2-pyridinyl)pyrimidine
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-1.0432945
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LogD (pH = 7.4)
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1.3322532
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Log P
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2.7763796
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Molar Refractivity
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117.2049 cm3
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Polarizability
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41.558025 Å3
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Polar Surface Area
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59.73 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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5
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H Donor
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0
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Log P
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1.68
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LOG S
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-2.27
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Polar Surface Area
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59.73 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