4-(1,4-Diazepan-1-yl)-5-methylthieno[2,3-d]pyrimidine|1-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane|5-Methyl-4-homopiperazinothieno[2,3-d]pyrimidine|1-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1...

General Information

Structure

Molecular Formula

C₁₂H₁₆N₄S

Molecular Mass

248.34724

Exact Mass

248.10956753

Charge

InChI

InChI=1S/C12H16N4S/c1-9-7-17-12-10(9)11(14-8-15-12)16-5-2-3-13-4-6-16/h7-8,13H,2-6H2,1H3

InChIKey

SXJSWKDFUBISNH-UHFFFAOYSA-N

Canonic Smiles

Cc1csc2c1c(ncn2)N1CCNCCC1

Isomeric Smiles

s1c2c(c(ncn2)N2CCCNCC2)c(c1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1529577

LogD (pH = 7.4)

-0.08696174

Log P

2.0331764

Molar Refractivity

71.4191

Polarizability

26.952986

Polar Surface Area

41.05

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(1,4-Diazepan-1-yl)-5-methylthieno[2,3-d]pyrimidine5-Methyl-4-homopiperazinothieno[2,3-d]pyrimidine

IUPAC Traditional name

1-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane

IUPAC name

1-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane

Names and Identifiers

Registration numbers

PubChem SID

162039629

PubChem CID

25631345

MDL Number

MFCD08059452

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• PubChem SID

• PubChem CID

• MDL Number

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:74710