11-(2-aminoethyl)-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0<sup>2</sup>,<sup>6</sup>]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride|11-(2-aminoethyl)-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4....

General Information

Structure

Molecular Formula

C₁₁H₁₃ClN₆O

Molecular Mass

280.71352

Exact Mass

280.08393675

Charge

InChI

InChI=1S/C11H12N6O.ClH/c1-7-14-11-13-6-8-9(17(11)15-7)2-4-16(5-3-12)10(8)18;/h2,4,6H,3,5,12H2,1H3;1H

InChIKey

ZSTOXOBBCNOYRA-UHFFFAOYSA-N

Canonic Smiles

NCCn1ccc2c(c1=O)cnc1n2nc(n1)C.Cl

Isomeric Smiles

n12c(nc(n2)C)ncc2c1ccn(c2=O)CCN.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-3.2873437

LogD (pH = 7.4)

-1.8513764

Log P

-0.257464

Molar Refractivity

78.3311

Polarizability

24.162788

Polar Surface Area

89.41

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

11-(2-aminoethyl)-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride

IUPAC Traditional name

11-(2-aminoethyl)-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride

Synonyms

7-(2-aminoethyl)-2-methylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

162219391

PubChem CID

56723860

Registration numbers

Properties

Product Information

Salt Data

HCl

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:125038