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5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
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ChemBase ID:
450252
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Molecular Formular:
C15H21N5O2
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Molecular Mass:
303.35954
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Monoisotopic Mass:
303.16952494
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SMILES and InChIs
SMILES:
N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc([nH]c1)CCCC
Canonical SMILES:
CCCCc1nc(c[nH]1)CN1Cc2nc[nH]c2CC1C(=O)O
InChI:
InChI=1S/C15H21N5O2/c1-2-3-4-14-16-6-10(19-14)7-20-8-12-11(17-9-18-12)5-13(20)15(21)22/h6,9,13H,2-5,7-8H2,1H3,(H,16,19)(H,17,18)(H,21,22)
InChIKey:
MGTLNIRPJXTXHO-UHFFFAOYSA-N
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Cite this record
CBID:450252 http://www.chembase.cn/molecule-450252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
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IUPAC Traditional name
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5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
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Synonyms
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5-[(2-butyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
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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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0.98180383
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.5116993
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LogD (pH = 7.4)
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-1.6328549
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Log P
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-1.2765527
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Molar Refractivity
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81.4755 cm3
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Polarizability
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31.380966 Å3
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Polar Surface Area
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97.9 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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3
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Log P
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-0.33
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LOG S
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-4.51
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Polar Surface Area
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97.9 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