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2-{1-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine

ChemBase ID: 320980
Molecular Formular: C19H27N7S
Molecular Mass: 385.52958
Monoisotopic Mass: 385.2048649
SMILES and InChIs

SMILES:
c12c(sc(c2C)C)ncnc1N1CCC(Cn2nnc(c2)C(N)(C)C)CC1
Canonical SMILES:
Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
InChI:
InChI=1S/C19H27N7S/c1-12-13(2)27-18-16(12)17(21-11-22-18)25-7-5-14(6-8-25)9-26-10-15(23-24-26)19(3,4)20/h10-11,14H,5-9,20H2,1-4H3
InChIKey:
UVORQGMEYVOMMR-UHFFFAOYSA-N

Cite this record

CBID:320980 http://www.chembase.cn/molecule-320980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine
IUPAC Traditional name
2-{1-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propan-2-amine
Synonyms
2-(1-{[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11080860 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.85444653  LogD (pH = 7.4) 2.3398366 
Log P 3.681244  Molar Refractivity 121.6124 cm3
Polarizability 41.526974 Å3 Polar Surface Area 85.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -3.03 
Polar Surface Area 85.75 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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