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

General Information

Structure

Molecular Formula

C₁₅H₁₇N₃O₂

Molecular Mass

271.31438

Exact Mass

271.1320768

Charge

InChI

InChI=1S/C15H17N3O2/c19-11-12-14(17-8-4-1-2-5-9-17)16-13-7-3-6-10-18(13)15(12)20/h3,6-7,10-11H,1-2,4-5,8-9H2

InChIKey

KKQXUFZAOHBMOK-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(nc2n(c1=O)cccc2)N1CCCCCC1

Isomeric Smiles

c1(nc2n(c(=O)c1C=O)cccc2)N1CCCCCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.5760117

LogD (pH = 7.4)

1.5760564

Log P

1.5760568

Molar Refractivity

87.8263

Polarizability

28.601105

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)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Synonyms

2-(azepan-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde2-Azepan-1-yl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD04446762

PubChem CID

918404

PubChem SID

162215919

Registration numbers

Properties

Product Information

Purity

95%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:121566