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Imidazo[1,2-a]pyrazine, 2-cyclopentyl-5,6,7,8-tetrahydro- structure
Imidazo[1,2-a]pyrazine, 2-cyclopentyl-5,6,7,8-tetrahydro- structure

Imidazo[1,2-a]pyrazine, 2-cyclopentyl-5,6,7,8-tetrahydro-

Iupac Name:3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CAS No.: 125314-64-9
Molecular Weight:457.552
Modify Date.: 2022-03-23 02:16
1. Names and Identifiers
1.1 Name
Imidazo[1,2-a]pyrazine, 2-cyclopentyl-5,6,7,8-tetrahydro-
1.2 Synonyms

2-Cyclopentyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

1.3 CAS No.
125314-64-9
1.4 CID
5083
1.5 Molecular Formula
C11H19N3O2 (isomer)
1.6 Inchi
InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
1.7 InChkey
DSXXEELGXBCYNQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N
1.9 Isomers Smiles
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N
2. Properties
3.1 Boiling point
391.5±37.0 °C(Predicted)
3.1 Precise Quality
553.14500
3.1 PSA
193.95000
3.1 logP
5.43060
3.1 pKa
8.22±0.20(Predicted)
3. Safety and Handling
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 457.552g/mol
  • Molecular Formula: C11H19N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3
  • Exact Mass: 457.15724617
  • Monoisotopic Mass: 457.15724617
  • Complexity: 845
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 131
  • Heavy Atom Count: 33
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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