2-(pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid|2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid|2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic ac...

General Information

Structure

Molecular Formula

C₁₄H₁₃N₃O₂

Molecular Mass

255.27192

Exact Mass

255.10077667

Charge

InChI

InChI=1S/C14H13N3O2/c18-13(19)12-8-10-4-1-2-5-11(10)9-17(12)14-15-6-3-7-16-14/h1-7,12H,8-9H2,(H,18,19)

InChIKey

VWHJALNVECKSRW-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1Cc2ccccc2CN1c1ncccn1

Isomeric Smiles

N1(C(Cc2c(C1)cccc2)C(=O)O)c1ncccn1

Calculated Properties

JChem

Acid pKa

3.8310683

H Acceptors

H Donor

LogD (pH = 5.5)

0.40944868

LogD (pH = 7.4)

-1.0458184

Log P

1.8369933

Molar Refractivity

70.849

Polarizability

26.427286

Polar Surface Area

66.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

2-(pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Synonyms

2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

IUPAC name

2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

162217585

PubChem CID

16788690

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:123232