HIT ID: HIT212671974
Cas No: 1303470-48-5
分子式: C21H27ClN8S
分子量: 459.01
常用名: KHK-IN-1 hydrochloride
氢键受体数 (HBA): 8
氢键供体数 (HBD): 3
LogP: 3.6487174
IUPAC: N8-(cyclopropylmethyl)-N4-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)-[1,3]diazino[5,4-d]pyrimidine-4,8-diamine hydrochloride
IUPAC: N8-(cyclopropylmethyl)-N4-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)-[1,3]diazino[5,4-d]pyrimidine-4,8-diamine hydrochloride
SMILES: Cl.CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
SMILES: Cl.CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
InChI key: VKIBPWKARAEIHN-UHFFFAOYSA-N
