-
3-(3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-1H-indol-1-yl)propanamide
-
ChemBase ID:
866210
-
Molecular Formular:
C19H21N5OS
-
Molecular Mass:
367.46794
-
Monoisotopic Mass:
367.14668132
-
SMILES and InChIs
SMILES:
c12nc(cn1ccs2)C(NCc1cn(c2c1cccc2)CCC(=O)N)C
Canonical SMILES:
NC(=O)CCn1cc(c2c1cccc2)CNC(c1cn2c(n1)scc2)C
InChI:
InChI=1S/C19H21N5OS/c1-13(16-12-24-8-9-26-19(24)22-16)21-10-14-11-23(7-6-18(20)25)17-5-3-2-4-15(14)17/h2-5,8-9,11-13,21H,6-7,10H2,1H3,(H2,20,25)
InChIKey:
YAMQBSLQHRNSHW-UHFFFAOYSA-N
-
Cite this record
CBID:866210 http://www.chembase.cn/molecule-866210.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-1H-indol-1-yl)propanamide
|
|
|
IUPAC Traditional name
|
3-(3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}indol-1-yl)propanamide
|
|
|
Synonyms
|
3-(3-{[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]methyl}-1H-indol-1-yl)propanamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
16.332975
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.61421025
|
LogD (pH = 7.4)
|
1.1167699
|
Log P
|
1.9568003
|
Molar Refractivity
|
113.9341 cm3
|
Polarizability
|
40.5407 Å3
|
Polar Surface Area
|
77.35 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
1.16
|
LOG S
|
-3.98
|
Polar Surface Area
|
77.35 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent