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4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

ChemBase ID: 410315
Molecular Formular: C20H23N5OS2
Molecular Mass: 413.55952
Monoisotopic Mass: 413.13440238
SMILES and InChIs

SMILES:
c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCc1nccs1
Canonical SMILES:
O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCc1nccs1
InChI:
InChI=1S/C20H23N5OS2/c1-13-16-18(22-8-7-14-5-3-2-4-6-14)24-12-25-20(16)28-17(13)19(26)23-11-15-21-9-10-27-15/h5,9-10,12H,2-4,6-8,11H2,1H3,(H,23,26)(H,22,24,25)
InChIKey:
YVCLBDRIPPJVBP-UHFFFAOYSA-N

Cite this record

CBID:410315 http://www.chembase.cn/molecule-410315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
IUPAC Traditional name
4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
Synonyms
4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.331122  H Acceptors
H Donor LogD (pH = 5.5) 3.6106327 
LogD (pH = 7.4) 3.612364  Log P 3.6123862 
Molar Refractivity 115.7437 cm3 Polarizability 42.801136 Å3
Polar Surface Area 79.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.28  LOG S -6.5 
Polar Surface Area 79.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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