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ASN 02323819 N-(2,5-dimethylphenyl)-2-[[5-[(4,,6-dimethylpyrimidin-2-y

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摘 要:ASN 02323819 N-(2,5-dimethylphenyl)-2-[[5-[(4,,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CSC4=NC(=CC(=N4)C)C,InChI: InChI=1/C25H26N6OS2/c1
[Synonyms]
ASN 02323819
[Structure]
ASN 02323819 N-(2,5-dimethylphenyl)-2-[[5-[(4,,6-dimethylpyrimidin-2-y

[ Properties Computed from Structure]
Molecular Weight490.64354 [g/mol]
Molecular FormulaC25H26N6OS2
XLogP5.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass490.160951
MonoIsotopic Mass490.160951
Topological Polar Surface Area85.6
Heavy Atom Count34
Formal Charge0
Complexity641
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-(2,5-dimethylphenyl)-2-[[5-[(4,
6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CSC4=NC(=CC(=N4)C)C
InChI: InChI=1/C25H26N6OS2/c1-16-10-11-17(2)21(12-16)28-23(32)15-34-25-30-29-22
(31(25)20-8-6-5-7-9-20)14-33-24-26-18(3)13-19(4)27-24/h5-13H,14-15H2,
1-4H3,(H,28,32)/f/h28H

 
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