-
N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
-
ChemBase ID:
398767
-
Molecular Formular:
C20H19N5OS
-
Molecular Mass:
377.46276
-
Monoisotopic Mass:
377.13103125
-
SMILES and InChIs
SMILES:
n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1n(C2CC2)cnc1
Canonical SMILES:
O=C(c1csc2n1cc(n2)c1ccccc1C)NCc1cncn1C1CC1
InChI:
InChI=1S/C20H19N5OS/c1-13-4-2-3-5-16(13)17-10-24-18(11-27-20(24)23-17)19(26)22-9-15-8-21-12-25(15)14-6-7-14/h2-5,8,10-12,14H,6-7,9H2,1H3,(H,22,26)
InChIKey:
VOSVLJKLAFAMBH-UHFFFAOYSA-N
-
Cite this record
CBID:398767 http://www.chembase.cn/molecule-398767.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
|
|
|
IUPAC Traditional name
|
N-[(3-cyclopropylimidazol-4-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
|
|
|
Synonyms
|
N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.979704
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.0780368
|
LogD (pH = 7.4)
|
2.518572
|
Log P
|
2.5493102
|
Molar Refractivity
|
116.7232 cm3
|
Polarizability
|
40.488476 Å3
|
Polar Surface Area
|
64.22 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
3.22
|
LOG S
|
-4.7
|
Polar Surface Area
|
64.22 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent