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TimTec1_001839,Oprea1_082881,ST026667, 6-amino-7-(1H-benzimidazol-2-yl

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摘 要:TimTec1_001839,Oprea1_082881,ST026667, 6-amino-7-(1H-benzimidazol-2-yl)-5-(3-dimethylaminopropyl)pyrrolo[5,,4-e]pyrazine-2,3-dicarbonitrile,Canonical SMILES: CN(C)CCCN1C(=C(C2=NC(=C(N=C21)C#N)C#N)C3=NC4=CC=CC=C4N3)N,InChI: InChI=1/C20H19N9/c1-28(2)8-
[Synonyms]
TimTec1_001839
Oprea1_082881
ST026667

[Structure]
TimTec1_001839,Oprea1_082881,ST026667, 6-amino-7-(1H-benzimidazol-2-yl

[ Properties Computed from Structure]
Molecular Weight385.42516 [g/mol]
Molecular FormulaC20H19N9
XLogP2
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count5
Tautomer Count4
Exact Mass385.176342
MonoIsotopic Mass385.176342
Topological Polar Surface Area136
Heavy Atom Count29
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-amino-7-(1H-benzimidazol-2-yl)-5-(3-dimethylaminopropyl)pyrrolo[5,
4-e]pyrazine-2,3-dicarbonitrile
Canonical SMILES: CN(C)CCCN1C(=C(C2=NC(=C(N=C21)C#N)C#N)C3=NC4=CC=CC=C4N3)N
InChI: InChI=1/C20H19N9/c1-28(2)8-5-9-29-18(23)16(19-25-12-6-3-4-7-13(12)26-19)
17-20(29)27-15(11-22)14(10-21)24-17/h3-4,6-7H,5,8-9,23H2,1-2H3,(H,25,
26)/f/h25H

 
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