11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0<sup>2</sup>,<sup>7</sup>]trideca-1(9),2(7),3,5,10,12-hexaene|7,9-dimethyl-4-(methylthio)pyrido[3',2':4,5]furo[3,2-d]pyrimidine|1...

General Information

Structure

Molecular Formula

C₁₂H₁₁N₃OS

Molecular Mass

245.30024

Exact Mass

245.06228299

Charge

InChI

InChI=1S/C12H11N3OS/c1-6-4-7(2)15-11-8(6)9-10(16-11)12(17-3)14-5-13-9/h4-5H,1-3H3

InChIKey

NRCZNFDQTNRMDD-UHFFFAOYSA-N

Canonic Smiles

CSc1ncnc2c1oc1c2c(C)cc(n1)C

Isomeric Smiles

c12c(c3c(o1)nc(cc3C)C)ncnc2SC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6308413

LogD (pH = 7.4)

2.630843

Log P

2.630843

Molar Refractivity

68.0199

Polarizability

27.336395

Polar Surface Area

51.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

Synonyms

7,9-dimethyl-4-(methylthio)pyrido[3',2':4,5]furo[3,2-d]pyrimidine

IUPAC name

11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

Names and Identifiers

Registration numbers

PubChem CID

8073652

PubChem SID

162218551

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:124198