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2-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3H,7H-imidazo[1,2-a]pyrazin-8-yl}propyl)guanidine
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ChemBase ID:
130126
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Molecular Formular:
C22H27N7O
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Molecular Mass:
405.49608
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Monoisotopic Mass:
405.22770852
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SMILES and InChIs
SMILES:
O=c1n2cc(c3c4ccccc4[nH]c3)[nH]c(c2nc1[C@@H](C)CC)CCCN=C(N)N
Canonical SMILES:
CC[C@@H](c1nc2n(c1=O)cc([nH]c2CCCN=C(N)N)c1c[nH]c2c1cccc2)C
InChI:
InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1
InChIKey:
ZWPWSXGBDMGKKS-ZDUSSCGKSA-N
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Cite this record
CBID:130126 http://www.chembase.cn/molecule-130126.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3H,7H-imidazo[1,2-a]pyrazin-8-yl}propyl)guanidine
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IUPAC Traditional name
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Synonyms
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Vargulin
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Cypridina luciferin
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cypridinluciferin
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Vargulin
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.939025
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-0.07739613
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LogD (pH = 7.4)
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-0.06311587
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Log P
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1.682645
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Molar Refractivity
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128.611 cm3
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Polarizability
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45.515602 Å3
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Polar Surface Area
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124.89 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent