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6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine
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ChemBase ID:
322482
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Molecular Formular:
C19H20N8
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Molecular Mass:
360.4157
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Monoisotopic Mass:
360.18109268
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SMILES and InChIs
SMILES:
c12c(N3CC(c4n(Cc5cnccc5)ccn4)CCC3)ncnc1[nH]cn2
Canonical SMILES:
c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1nc[nH]2
InChI:
InChI=1S/C19H20N8/c1-3-14(9-20-5-1)10-27-8-6-21-18(27)15-4-2-7-26(11-15)19-16-17(23-12-22-16)24-13-25-19/h1,3,5-6,8-9,12-13,15H,2,4,7,10-11H2,(H,22,23,24,25)
InChIKey:
YJPLAYARWQIYMM-UHFFFAOYSA-N
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Cite this record
CBID:322482 http://www.chembase.cn/molecule-322482.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine
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IUPAC Traditional name
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6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-9H-purine
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Synonyms
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6-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-9H-purine
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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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9.972448
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.36584812
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LogD (pH = 7.4)
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1.352417
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Log P
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1.5666382
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Molar Refractivity
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102.7176 cm3
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Polarizability
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38.606182 Å3
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Polar Surface Area
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88.41 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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1
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Log P
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1.32
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LOG S
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-1.66
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Polar Surface Area
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88.41 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