| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| K669262-1mg |
1mg |
期货  |
| |
| K669262-5mg |
5mg |
期货 |
|
| 英文别名 | KHK-IN-1 | KHK-IN-8 | N~8~-(Cyclopropylmethyl)-N~4~-[2-(Methylsulfanyl)phenyl]-2-(Piperazin-1-Yl)pyrimido[5,4-D]pyrimidine-4,8-Diamine | N8-(Cyclopropylmethyl)-N4-[2-(methylthio)phenyl]-2-(1-piperazinyl)-pyrimido[5,4-d]pyrimidine-4,8-diamine | BDBM5038024 |
|---|---|
| 英文名称 | Khk-IN-1 |
| 作用类型 | 抑制剂 |
| ALogP | 3.2 |
|---|
| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
| 分子类型 | 小分子 |
|---|---|
| IIUPAC Name | 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine |
| INCHI | 1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28) |
| InChi Key | HFLMLZKGLUEWBU-UHFFFAOYSA-N |
| Smiles | CSC1=CC=CC=C1NC2=NC(=NC3=C2N=CN=C3NCC4CC4)N5CCNCC5 |
| Isomeric SMILES | CSC1=CC=CC=C1NC2=NC(=NC3=C2N=CN=C3NCC4CC4)N5CCNCC5 |
| PubChem CID | 53348216 |
| 分子量 | 422.6 |
| 分子量 | 422.600 g/mol |
|---|---|
| XLogP3 | 3.200 |
| 氢键供体数Hydrogen Bond Donor Count | 3 |
| 氢键受体数Hydrogen Bond Acceptor Count | 9 |
| 可旋转键计数Rotatable Bond Count | 7 |
| 精确质量Exact Mass | 422.2 Da |
| 单同位素质量Monoisotopic Mass | 422.2 Da |
| 拓扑极表面积Topological Polar Surface Area | 116.000 Ų |
| 重原子数Heavy Atom Count | 30 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 543.000 |
| 同位素原子数Isotope Atom Count | 0 |
| 定义的原子立体中心计数Defined Atom Stereocenter Count | 0 |
| 未定义的原子立体中心计数Undefined Atom Stereocenter Count | 0 |
| 定义的键立体中心计数Defined Bond Stereocenter Count | 0 |
| 未定义的键立体中心计数Undefined Bond Stereocenter Count | 0 |
| 所有立体化学键的总数The total count of all stereochemical bonds | 0 |
| 共价键合单元计数Covalently-Bonded Unit Count | 1 |
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