(E)-3-(dimethylamino)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)prop-2-en-1-one|(2E)-3-(dimethylamino)-1-{7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one|(2E)-3-(dimethylamino)-...

General Information

Structure

Molecular Formula

C₁₁H₁₃N₅O

Molecular Mass

231.25382

Exact Mass

231.11201006

Charge

InChI

InChI=1S/C11H13N5O/c1-8-9(10(17)4-5-15(2)3)6-12-11-13-7-14-16(8)11/h4-7H,1-3H3/b5-4+

InChIKey

KSQGCEDLPQANMB-SNAWJCMRSA-N

Canonic Smiles

CN(/C=C/C(=O)c1cnc2n(c1C)ncn2)C

Isomeric Smiles

n12c(ncn2)ncc(c1C)C(=O)/C=C/N(C)C

Calculated Properties

JChem

Acid pKa

16.725182

H Acceptors

H Donor

LogD (pH = 5.5)

-0.32390806

LogD (pH = 7.4)

0.2961567

Log P

0.3140894

Molar Refractivity

77.5096

Polarizability

23.468575

Polar Surface Area

63.39

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

(E)-3-(dimethylamino)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)prop-2-en-1-one

IUPAC name

(2E)-3-(dimethylamino)-1-{7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one

IUPAC Traditional name

(2E)-3-(dimethylamino)-1-{7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one

Names and Identifiers

Registration numbers

PubChem CID

39000062

PubChem SID

162217619

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:123266