2-(azepan-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde|2-(azepan-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde|2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin...

General Information

Structure

Molecular Formula

C₁₆H₁₉N₃O₂

Molecular Mass

285.34096

Exact Mass

285.14772686

Charge

InChI

InChI=1S/C16H19N3O2/c1-12-7-6-10-19-14(12)17-15(13(11-20)16(19)21)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3

InChIKey

GEOGCSVWNQFJRI-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(nc2n(c1=O)cccc2C)N1CCCCCC1

Isomeric Smiles

c1(nc2n(c(=O)c1C=O)cccc2C)N1CCCCCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.9715716

LogD (pH = 7.4)

1.971607

Log P

1.9716073

Molar Refractivity

92.1834

Polarizability

30.43895

Polar Surface Area

52.98

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(azepan-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Synonyms

2-(azepan-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

IUPAC Traditional name

2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

Names and Identifiers

Registration numbers

PubChem CID

687490

PubChem SID

162215930

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

Molecule

ID:121577