-
[1-(5-{[ethyl(methyl)sulfamoyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
-
ChemBase ID:
340874
-
Molecular Formular:
C17H29N5O3S
-
Molecular Mass:
383.50886
-
Monoisotopic Mass:
383.19911081
-
SMILES and InChIs
SMILES:
S(=O)(=O)(NC1c2c(nc(N3CCC(CC3)CO)nc2)CCC1)N(CC)C
Canonical SMILES:
OCC1CCN(CC1)c1ncc2c(n1)CCCC2NS(=O)(=O)N(CC)C
InChI:
InChI=1S/C17H29N5O3S/c1-3-21(2)26(24,25)20-16-6-4-5-15-14(16)11-18-17(19-15)22-9-7-13(12-23)8-10-22/h11,13,16,20,23H,3-10,12H2,1-2H3
InChIKey:
VGFWUSHGXJFYNG-UHFFFAOYSA-N
-
Cite this record
CBID:340874 http://www.chembase.cn/molecule-340874.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
[1-(5-{[ethyl(methyl)sulfamoyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
|
|
|
IUPAC Traditional name
|
[1-(5-{[ethyl(methyl)sulfamoyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
|
|
|
Synonyms
|
N-ethyl-N'-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-N-methylsulfamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.7577715
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.25967732
|
LogD (pH = 7.4)
|
0.2654489
|
Log P
|
0.26569408
|
Molar Refractivity
|
102.2321 cm3
|
Polarizability
|
39.58685 Å3
|
Polar Surface Area
|
98.66 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
0.84
|
LOG S
|
-2.71
|
Polar Surface Area
|
98.66 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent