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N,5-dimethyl-N-(2-phenylethyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

ChemBase ID: 321966
Molecular Formular: C23H23N5OS
Molecular Mass: 417.52662
Monoisotopic Mass: 417.16233138
SMILES and InChIs

SMILES:
c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(CCc1ccccc1)C
Canonical SMILES:
CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)CCc1ccccc1
InChI:
InChI=1S/C23H23N5OS/c1-16-19-21(25-14-18-10-6-7-12-24-18)26-15-27-22(19)30-20(16)23(29)28(2)13-11-17-8-4-3-5-9-17/h3-10,12,15H,11,13-14H2,1-2H3,(H,25,26,27)
InChIKey:
LGFGUYPLSGJXTQ-UHFFFAOYSA-N

Cite this record

CBID:321966 http://www.chembase.cn/molecule-321966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,5-dimethyl-N-(2-phenylethyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
IUPAC Traditional name
N,5-dimethyl-N-(2-phenylethyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
Synonyms
N,5-dimethyl-N-(2-phenylethyl)-4-[(2-pyridinylmethyl)amino]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 16.491907  H Acceptors
H Donor LogD (pH = 5.5) 3.9014857 
LogD (pH = 7.4) 3.9056647  Log P 3.905718 
Molar Refractivity 121.5205 cm3 Polarizability 45.453793 Å3
Polar Surface Area 71.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.01  LOG S -5.28 
Polar Surface Area 71.01 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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