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4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

ChemBase ID: 322144
Molecular Formular: C23H30N4O3S
Molecular Mass: 442.5743
Monoisotopic Mass: 442.20386184
SMILES and InChIs

SMILES:
c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(CC(C)C)C
Canonical SMILES:
COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N(CC(C)C)C)ccc1OC
InChI:
InChI=1S/C23H30N4O3S/c1-14(2)12-27(4)23(28)20-15(3)19-21(25-13-26-22(19)31-20)24-10-9-16-7-8-17(29-5)18(11-16)30-6/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,24,25,26)
InChIKey:
MIWIPJDVBKNFBP-UHFFFAOYSA-N

Cite this record

CBID:322144 http://www.chembase.cn/molecule-322144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
IUPAC Traditional name
4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
Synonyms
4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-isobutyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11248261 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 19.011503  H Acceptors
H Donor LogD (pH = 5.5) 4.244864 
LogD (pH = 7.4) 4.2463865  Log P 4.246406 
Molar Refractivity 126.2576 cm3 Polarizability 47.256462 Å3
Polar Surface Area 76.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.17  LOG S -5.37 
Polar Surface Area 76.58 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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