6-chloro-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0<sup>2</sup>,<sup>7</sup>]trideca-1,3,5,8,10,12-hexaene|4-chloro-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine|6-chloro-4,11,...

General Information

Structure

Molecular Formula

C₁₂H₁₁ClN₄

Molecular Mass

246.69554

Exact Mass

246.06722405

Charge

InChI

InChI=1S/C12H11ClN4/c1-6-4-7(2)14-11-10(6)12-15-8(3)5-9(13)17(12)16-11/h4-5H,1-3H3

InChIKey

BYXTVDMHMWWYTP-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(C)c2c(n1)nn1c2nc(cc1Cl)C

Isomeric Smiles

n12c(c3c(n1)nc(cc3C)C)nc(cc2Cl)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.2308488

LogD (pH = 7.4)

2.2308488

Log P

2.2308488

Molar Refractivity

78.2978

Polarizability

25.55231

Polar Surface Area

43.08

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

6-chloro-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0²,⁷]trideca-1,3,5,8,10,12-hexaene

Synonyms

4-chloro-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine

IUPAC Traditional name

6-chloro-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0²,⁷]trideca-1,3,5,8,10,12-hexaene

Names and Identifiers

Registration numbers

PubChem CID

8741336

PubChem SID

162217579

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:123226