-
6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
-
ChemBase ID:
321752
-
Molecular Formular:
C19H22N4O3S
-
Molecular Mass:
386.46798
-
Monoisotopic Mass:
386.14126158
-
SMILES and InChIs
SMILES:
c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
InChI:
InChI=1S/C19H22N4O3S/c1-11-8-23(9-12(2)26-11)19(24)16-13(3)15-17(21-10-22-18(15)27-16)20-7-14-5-4-6-25-14/h4-6,10-12H,7-9H2,1-3H3,(H,20,21,22)/t11-,12+
InChIKey:
IUWDARWVYMYZPM-TXEJJXNPSA-N
-
Cite this record
CBID:321752 http://www.chembase.cn/molecule-321752.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
|
|
|
IUPAC Traditional name
|
6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
|
|
|
Synonyms
|
6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-N-(2-furylmethyl)-5-methylthieno[2,3-d]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
|
16.227797
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.7023237
|
LogD (pH = 7.4)
|
2.7036633
|
Log P
|
2.7036805
|
Molar Refractivity
|
105.135 cm3
|
Polarizability
|
39.16546 Å3
|
Polar Surface Area
|
80.49 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
2.79
|
LOG S
|
-4.88
|
Polar Surface Area
|
80.49 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent