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4-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrimidin-2-yl)morpholine
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ChemBase ID:
470200
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Molecular Formular:
C15H18N6O2
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Molecular Mass:
314.34242
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Monoisotopic Mass:
314.14912385
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(nc2)N2CCOCC2)Cc2c([nH]cn2)CC1
Canonical SMILES:
O=C(N1CCc2c(C1)nc[nH]2)c1cnc(nc1)N1CCOCC1
InChI:
InChI=1S/C15H18N6O2/c22-14(21-2-1-12-13(9-21)19-10-18-12)11-7-16-15(17-8-11)20-3-5-23-6-4-20/h7-8,10H,1-6,9H2,(H,18,19)
InChIKey:
VGYXBNNCTRLBPH-UHFFFAOYSA-N
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Cite this record
CBID:470200 http://www.chembase.cn/molecule-470200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrimidin-2-yl)morpholine
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IUPAC Traditional name
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4-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrimidin-2-yl)morpholine
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Synonyms
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5-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
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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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12.444683
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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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-1.196507
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LogD (pH = 7.4)
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-0.6819427
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Log P
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-0.66527957
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Molar Refractivity
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85.3859 cm3
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Polarizability
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31.119905 Å3
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Polar Surface Area
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87.24 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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-1.21
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LOG S
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-1.77
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Polar Surface Area
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87.24 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