-
5-methanesulfonyl-2-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
-
ChemBase ID:
320812
-
Molecular Formular:
C15H20N4O2S2
-
Molecular Mass:
352.4749
-
Monoisotopic Mass:
352.1027679
-
SMILES and InChIs
SMILES:
c1(c(S(=O)(=O)C)cnc(n1)C)NC(c1nc2c(s1)CCCC2)C
Canonical SMILES:
Cc1ncc(c(n1)NC(c1nc2c(s1)CCCC2)C)S(=O)(=O)C
InChI:
InChI=1S/C15H20N4O2S2/c1-9(15-19-11-6-4-5-7-12(11)22-15)17-14-13(23(3,20)21)8-16-10(2)18-14/h8-9H,4-7H2,1-3H3,(H,16,17,18)
InChIKey:
YOCUPFPMCLELDQ-UHFFFAOYSA-N
-
Cite this record
CBID:320812 http://www.chembase.cn/molecule-320812.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-methanesulfonyl-2-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
|
|
|
IUPAC Traditional name
|
5-methanesulfonyl-2-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
|
|
|
Synonyms
|
2-methyl-5-(methylsulfonyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.420552
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.0675278
|
LogD (pH = 7.4)
|
2.0681357
|
Log P
|
2.068144
|
Molar Refractivity
|
92.496 cm3
|
Polarizability
|
35.025803 Å3
|
Polar Surface Area
|
84.84 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
3.13
|
LOG S
|
-4.57
|
Polar Surface Area
|
84.84 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent