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4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

ChemBase ID: 323012
Molecular Formular: C18H19ClN4O2S
Molecular Mass: 390.88706
Monoisotopic Mass: 390.09172455
SMILES and InChIs

SMILES:
c1(c(c2c(s1)ncnc2NCC(c1c(Cl)cccc1)N(C)C)C)C(=O)O
Canonical SMILES:
CN(C(c1ccccc1Cl)CNc1ncnc2c1c(C)c(s2)C(=O)O)C
InChI:
InChI=1S/C18H19ClN4O2S/c1-10-14-16(21-9-22-17(14)26-15(10)18(24)25)20-8-13(23(2)3)11-6-4-5-7-12(11)19/h4-7,9,13H,8H2,1-3H3,(H,24,25)(H,20,21,22)
InChIKey:
NUFRGUNZJNKIDF-UHFFFAOYSA-N

Cite this record

CBID:323012 http://www.chembase.cn/molecule-323012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
IUPAC Traditional name
4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
Synonyms
4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11371996 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Donor Log P 2.28 
LOG S -4.0  Polar Surface Area 78.35 Å2
Rotatable Bonds H Acceptors
LogD (pH = 5.5) 1.3444698  LogD (pH = 7.4) 1.1361785 
Log P 1.3411276  Molar Refractivity 105.7105 cm3
Polarizability 39.686043 Å3 Polar Surface Area 78.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.3631537  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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