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CBKinase1_001936,CBKinase1_014336,MLS000534608,ZINC02996655,SMR0001420

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摘 要:CBKinase1_001936,CBKinase1_014336,MLS000534608,ZINC02996655,SMR000142045,A3185/0134935,2-{[2-(3-methoxyphenoxy)ethyl]thio}-4,6-pyrimidinediamine, 2-[2-(3-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine,Canonical SMILES: COC1=CC(=CC=C1)OCCSC2=NC(=
[Synonyms]
CBKinase1_001936
CBKinase1_014336
MLS000534608
ZINC02996655
SMR000142045
A3185/0134935
2-{[2-(3-methoxyphenoxy)ethyl]thio}-4,6-pyrimidinediamine

[Structure]
CBKinase1_001936,CBKinase1_014336,MLS000534608,ZINC02996655,SMR0001420

[ Properties Computed from Structure]
Molecular Weight292.35674 [g/mol]
Molecular FormulaC13H16N4O2S
XLogP2
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count5
Exact Mass292.099396
MonoIsotopic Mass292.099396
Topological Polar Surface Area96.3
Heavy Atom Count20
Formal Charge0
Complexity275
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: 2-[2-(3-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
Canonical SMILES: COC1=CC(=CC=C1)OCCSC2=NC(=CC(=N2)N)N
InChI: InChI=1/C13H16N4O2S/c1-18-9-3-2-4-10(7-9)19-5-6-20-13-16-11(14)8-12(15)
17-13/h2-4,7-8H,5-6H2,1H3,(H4,14,15,16,17)/f/h14-15H2

 
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