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N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

ChemBase ID: 340858
Molecular Formular: C25H32N4O3S
Molecular Mass: 468.61158
Monoisotopic Mass: 468.2195119
SMILES and InChIs

SMILES:
c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCC(CO)(C)C
Canonical SMILES:
OCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)(C)C
InChI:
InChI=1S/C25H32N4O3S/c1-17-19-21(26-14-25(9-11-32-12-10-25)18-7-5-4-6-8-18)28-16-29-23(19)33-20(17)22(31)27-13-24(2,3)15-30/h4-8,16,30H,9-15H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKey:
YLIXOOFJTRNHOJ-UHFFFAOYSA-N

Cite this record

CBID:340858 http://www.chembase.cn/molecule-340858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
IUPAC Traditional name
N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
Synonyms
N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13938238 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.494147  H Acceptors
H Donor LogD (pH = 5.5) 3.3542154 
LogD (pH = 7.4) 3.35574  Log P 3.3557596 
Molar Refractivity 133.0263 cm3 Polarizability 50.16747 Å3
Polar Surface Area 96.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.64  LOG S -4.89 
Polar Surface Area 96.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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