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1051419-24-9 molecular structure
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2-cyclopropyl-7-(2H3)methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

ChemBase ID: 175083
Molecular Formular: C15H14N4O
Molecular Mass: 266.29786
Monoisotopic Mass: 266.11676109
SMILES and InChIs

SMILES:
[nH]1c(=O)c2c(n(c3c1c(ccn3)C)C1CC1)nccc2
Canonical SMILES:
Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1
InChI:
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
InChIKey:
NQDJXKOVJZTUJA-UHFFFAOYSA-N

Cite this record

CBID:175083 http://www.chembase.cn/molecule-175083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopropyl-7-(2H3)methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
IUPAC Traditional name
2-cyclopropyl-7-(2H3)methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Synonyms
11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2’,3’-e][1,4]diazepin-6-one-d3
BI-RG 587-d3
NSC 641530-d3
Nevarapine-d3
Viramune-d3
Nevirapine-d3
CAS Number
1051419-24-9
PubChem SID
164230993
PubChem CID
59816583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N391278 external link Add to cart
PubChem 59816583 external link
Data Source Data ID Price
TRC
N391278 external link Add to cart Please log in.
Data Source Data ID
PubChem 59816583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.371185  H Acceptors
H Donor LogD (pH = 5.5) 2.3533716 
LogD (pH = 7.4) 2.480226  Log P 2.4880428 
Molar Refractivity 77.482 cm3 Polarizability 28.189695 Å3
Polar Surface Area 58.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
234-236°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N391278 external link
Labelled Nevirapine (N391275), a potent (IC50=84nM) and selective non-nucleoside inhibitor of HIV-1 reverse transcriptase. Antiviral.

REFERENCES

REFERENCES

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  • • Hargrave, K.D., et al.: J. Med. Chem., 34, 2231 (1991)
  • • Cheeseman, S.H., et al.: Antimicrob. Agents Chemother., 37, 178 (1991)
  • • Guay, L.A., et al.: Lancet, 354, 795 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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