CAS 534-64-5|Pyrithiamine hydrobromide|吡啶硫胺氢溴酸盐|1-([4-氨基-2-甲基]-5-嘧啶基甲基)-2-甲基-3-(β-羟乙基)溴化吡啶鎓|1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin...

General Information

Structure

Molecular Formula

C₁₄H₂₀Br₂N₄O

Molecular Mass

420.1428

Exact Mass

418.00038528

Charge

InChI

InChI=1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1

InChIKey

DMVBWVASDWGFNH-UHFFFAOYSA-M

Canonic Smiles

OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C.Br.[Br-]

Isomeric Smiles

Cc1c(ccc[n+]1Cc1cnc(nc1N)C)CCO.Br.[Br-]

Calculated Properties

JChem

Acid pKa

15.715633

H Acceptors

H Donor

LogD (pH = 5.5)

-4.182094

LogD (pH = 7.4)

-3.8700838

Log P

-3.8641462

Molar Refractivity

77.3836

Polarizability

28.125206

Polar Surface Area

75.91

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Pyrithiamine hydrobromide吡啶硫胺氢溴酸盐1-([4-氨基-2-甲基]-5-嘧啶基甲基)-2-甲基-3-(β-羟乙基)溴化吡啶鎓新吡啶硫胺Pyrithiamine HydrobromidePyrithiamin Hydrobromide1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium Bromide HydrobromidePyrithiaminePyrithiaminPyrithiamine Bromide HydrobromideNeopyrithiamine

IUPAC Traditional name

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin-1-ium bromide hydrobromide

IUPAC name

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin-1-ium bromide hydrobromide

Names and Identifiers

Registration numbers

CAS Number

534-64-5

PubChem SID

24898088162224935

MDL Number

MFCD00058193