-
5-{[1-(2-hydroxyethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
-
ChemBase ID:
320407
-
Molecular Formular:
C20H23N5O2
-
Molecular Mass:
365.42892
-
Monoisotopic Mass:
365.185175
-
SMILES and InChIs
SMILES:
c1(nc(n(n1)CCO)Cc1c(=O)[nH]c(nc1C)C)C1(CC1)c1ccccc1
Canonical SMILES:
OCCn1nc(nc1Cc1c(C)nc([nH]c1=O)C)C1(CC1)c1ccccc1
InChI:
InChI=1S/C20H23N5O2/c1-13-16(18(27)22-14(2)21-13)12-17-23-19(24-25(17)10-11-26)20(8-9-20)15-6-4-3-5-7-15/h3-7,26H,8-12H2,1-2H3,(H,21,22,27)
InChIKey:
AHWYCYIWGRLLNQ-UHFFFAOYSA-N
-
Cite this record
CBID:320407 http://www.chembase.cn/molecule-320407.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-{[1-(2-hydroxyethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
|
|
|
IUPAC Traditional name
|
5-{[2-(2-hydroxyethyl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]methyl}-2,6-dimethyl-3H-pyrimidin-4-one
|
|
|
Synonyms
|
5-{[1-(2-hydroxyethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethylpyrimidin-4(3H)-one
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.220076
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.7917098
|
LogD (pH = 7.4)
|
1.7858642
|
Log P
|
1.791822
|
Molar Refractivity
|
125.1311 cm3
|
Polarizability
|
38.648994 Å3
|
Polar Surface Area
|
92.4 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
1.17
|
LOG S
|
-2.86
|
Polar Surface Area
|
96.69 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent