HIT ID: HIT212673145
Cas No: 2097523-57-2
分子式: C31H31F2N5O5S
分子量: 623.68
常用名: Pulrodemstat Methylbenzenesulfonate
常用名: Pulrodemstat Methylbenzenesulfonate
氢键受体数 (HBA): 6
氢键供体数 (HBD): 1
LogP: 2.1387975
IUPAC: 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile; 4-methylbenzene-1-sulfonic acid
IUPAC: 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile; 4-methylbenzene-1-sulfonic acid
SMILES: Cc1ccc(cc1)S(O)(=O)=O.COc1ccc(cc1F)-c1c(nc(N2CCC(N)CC2)n(C)c1=O)-c1ccc(C#N)c(F)c1
SMILES: Cc1ccc(cc1)S(O)(=O)=O.COc1ccc(cc1F)-c1c(nc(N2CCC(N)CC2)n(C)c1=O)-c1ccc(C#N)c(F)c1
InChI key: OZZFOHIBJFKYLY-UHFFFAOYSA-N
