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4-({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

ChemBase ID: 470640
Molecular Formular: C15H18N6O3S
Molecular Mass: 362.40682
Monoisotopic Mass: 362.11610947
SMILES and InChIs

SMILES:
c12c(c(sc1ncnc2N(Cc1n(cnn1)CCOC)C)C(=O)O)C
Canonical SMILES:
COCCn1cnnc1CN(c1ncnc2c1c(C)c(s2)C(=O)O)C
InChI:
InChI=1S/C15H18N6O3S/c1-9-11-13(16-7-17-14(11)25-12(9)15(22)23)20(2)6-10-19-18-8-21(10)4-5-24-3/h7-8H,4-6H2,1-3H3,(H,22,23)
InChIKey:
TWYKXGKDBVAUPU-UHFFFAOYSA-N

Cite this record

CBID:470640 http://www.chembase.cn/molecule-470640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
IUPAC Traditional name
4-({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
Synonyms
4-[{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 3.3618567  H Acceptors
H Donor LogD (pH = 5.5) -1.127018 
LogD (pH = 7.4) -2.2586255  Log P 0.7171505 
Molar Refractivity 95.8894 cm3 Polarizability 34.78139 Å3
Polar Surface Area 106.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.26  LOG S -3.37 
Polar Surface Area 106.26 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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