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(4S)-6-amino-3-methyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-2,,4-

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摘 要: (4S)-6-amino-3-methyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-2,,4-dihydropyrano[6,5-c]pyrazole-5-carbonitrile,Canonical SMILES: CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CS3)CN4CCOCC4,Isomeric SMILES: CC1=C2[C@H](C(=C(OC2=NN1)N)C#N)C3=CC(=CS3)CN4CCOCC4,I
[Synonyms]

[Structure]
 (4S)-6-amino-3-methyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-2,,4-

[ Properties Computed from Structure]
Molecular Weight357.43006 [g/mol]
Molecular FormulaC17H19N5O2S
XLogP0.9
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count3
Tautomer Count4
Exact Mass357.125946
MonoIsotopic Mass357.125946
Topological Polar Surface Area100
Heavy Atom Count25
Formal Charge0
Complexity585
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4S)-6-amino-3-methyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-2,
4-dihydropyrano[6,5-c]pyrazole-5-carbonitrile
Canonical SMILES: CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CS3)CN4CCOCC4
Isomeric SMILES: CC1=C2[C@H](C(=C(OC2=NN1)N)C#N)C3=CC(=CS3)CN4CCOCC4
InChI: InChI=1/C17H19N5O2S/c1-10-14-15(12(7-18)16(19)24-17(14)21-20-10)13-6-11
(9-25-13)8-22-2-4-23-5-3-22/h6,9,15H,2-5,8,19H2,1H3,(H,20,
21)/t15-/m1/s1/f/h20H

 
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