7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3H-pyrido[2,3-d]pyrimidine-2,4-dione|1-Isobutyl-7-methyl-5-(piperidin-1-ylcarbonyl)-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione|7-methyl-1-(2-methy...

General Information

Structure

Molecular Formula

C₁₈H₂₄N₄O₃

Molecular Mass

344.40816

Exact Mass

344.18484065

Charge

InChI

InChI=1S/C18H24N4O3/c1-11(2)10-22-15-14(16(23)20-18(22)25)13(9-12(3)19-15)17(24)21-7-5-4-6-8-21/h9,11H,4-8,10H2,1-3H3,(H,20,23,25)

InChIKey

KWALVZHHKGVZJN-UHFFFAOYSA-N

Canonic Smiles

CC(Cn1c(=O)[nH]c(=O)c2c1nc(C)cc2C(=O)N1CCCCC1)C

Isomeric Smiles

c1c(nc2c(c1C(=O)N1CCCCC1)c(=O)[nH]c(=O)n2CC(C)C)C

Calculated Properties

JChem

Acid pKa

8.948116

H Acceptors

H Donor

LogD (pH = 5.5)

1.5116727

LogD (pH = 7.4)

1.4998482

Log P

1.5118307

Molar Refractivity

94.3981

Polarizability

35.07877

Polar Surface Area

82.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3H-pyrido[2,3-d]pyrimidine-2,4-dione

Synonyms

1-Isobutyl-7-methyl-5-(piperidin-1-ylcarbonyl)-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

IUPAC name

7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

Names and Identifiers

Registration numbers

PubChem CID

46318403

PubChem SID

162063388

MDL Number

MFCD15146546

Registration numbers

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

Properties

Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:58625