-
3-(2-cyclopropylphenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
-
ChemBase ID:
605517
-
Molecular Formular:
C19H24N4O
-
Molecular Mass:
324.42006
-
Monoisotopic Mass:
324.19501141
-
SMILES and InChIs
SMILES:
C(=O)(Nc1c(C2CC2)cccc1)NCCCNc1ncc(cc1)C
Canonical SMILES:
O=C(Nc1ccccc1C1CC1)NCCCNc1ccc(cn1)C
InChI:
InChI=1S/C19H24N4O/c1-14-7-10-18(22-13-14)20-11-4-12-21-19(24)23-17-6-3-2-5-16(17)15-8-9-15/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3,(H,20,22)(H2,21,23,24)
InChIKey:
WVAXBKCIOVDKIO-UHFFFAOYSA-N
-
Cite this record
CBID:605517 http://www.chembase.cn/molecule-605517.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
|
IUPAC name
|
|
3-(2-cyclopropylphenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
|
|
|
|
|
IUPAC Traditional name
|
|
3-(2-cyclopropylphenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
|
|
|
|
|
Synonyms
|
|
N-(2-cyclopropylphenyl)-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
|
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
|
Acid pKa
|
13.603084
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
1.8877616
|
LogD (pH = 7.4)
|
2.9600227
|
Log P
|
3.1070352
|
Molar Refractivity
|
99.229 cm3
|
Polarizability
|
36.34381 Å3
|
Polar Surface Area
|
66.05 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
|
H Acceptors
|
2
|
H Donor
|
3
|
Log P
|
3.81
|
LOG S
|
-4.82
|
Polar Surface Area
|
66.05 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent