-
(1R,9S)-5-amino-12-methyl-3-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile
-
ChemBase ID:
470590
-
Molecular Formular:
C19H18N6S
-
Molecular Mass:
362.45142
-
Monoisotopic Mass:
362.13136561
-
SMILES and InChIs
SMILES:
c12c(c3n(c4nccs4)ccc3)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
Canonical SMILES:
N#Cc1c(N)nc2c(c1c1cccn1c1nccs1)[C@H]1CC[C@@H](C2)N1C
InChI:
InChI=1S/C19H18N6S/c1-24-11-4-5-14(24)17-13(9-11)23-18(21)12(10-20)16(17)15-3-2-7-25(15)19-22-6-8-26-19/h2-3,6-8,11,14H,4-5,9H2,1H3,(H2,21,23)/t11-,14+/m0/s1
InChIKey:
JOLUGPMXRWRSJP-SMDDNHRTSA-N
-
Cite this record
CBID:470590 http://www.chembase.cn/molecule-470590.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,9S)-5-amino-12-methyl-3-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile
|
|
|
IUPAC Traditional name
|
(1R,9S)-5-amino-12-methyl-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile
|
|
|
Synonyms
|
(5R*,8S*)-2-amino-10-methyl-4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
19.378147
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.013769321
|
LogD (pH = 7.4)
|
1.7816166
|
Log P
|
2.7854292
|
Molar Refractivity
|
112.2403 cm3
|
Polarizability
|
39.46872 Å3
|
Polar Surface Area
|
83.76 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
3.37
|
LOG S
|
-3.98
|
Polar Surface Area
|
83.76 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent