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ZINC00882888,ASN 03108225, N-(4-dimethylaminophenyl)-2-[(5,5-dimethyl-

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摘 要:ZINC00882888,ASN 03108225, N-(4-dimethylaminophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]acetamide,Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=C(C=C4)N(C)C)C,InChI: InChI=1/C22H25N5OS/c1-22(2)13-15-7-5
[Synonyms]
ZINC00882888
ASN 03108225

[Structure]
ZINC00882888,ASN 03108225, N-(4-dimethylaminophenyl)-2-[(5,5-dimethyl-

[ Properties Computed from Structure]
Molecular Weight407.5318 [g/mol]
Molecular FormulaC22H25N5OS
XLogP3.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass407.177981
MonoIsotopic Mass407.177981
Topological Polar Surface Area63.1
Heavy Atom Count29
Formal Charge0
Complexity578
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: N-(4-dimethylaminophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]acetamide
Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=C(C=C4)N(C)C)C
InChI: InChI=1/C22H25N5OS/c1-22(2)13-15-7-5-6-8-18(15)20-24-25-21(27(20)22)29-
14-19(28)23-16-9-11-17(12-10-16)26(3)4/h5-12H,13-14H2,1-4H3,(H,23,
28)/f/h23H

 
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