CSC(=NC#N)N1CCC(CC1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
名称: methyl N-cyano-4-(cyanomethyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboximidothioate
SMILES: CSC(=NC#N)N1CCC(CC1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3

Molecular Processing

Molecular formula
C19H19N9S
Molecular weight
405.49
Exact mass
405.1484
XLogP
2.73
TPSA
122.57
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
3
Heavy atoms
29
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.368
Molar refractivity
110.68

Supplementary Information

InChIKey: GYGADSKVBZVTOI-UHFFFAOYSA-N
同義語
SCHEMBL102491SCHEMBL102492GYGADSKVBZVTOI-UHFFFAOYSA-Nmethyl n-cyano-4-(cyanomethyl)-4-[4-(7h-pyrrolo[2, 3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]-piperidine-1-carbimidothioatemethyl n-cyano-4-(cyanomethyl)-4-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]-piperidine-1-carbimidothioate
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