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名称

Tofacitinib metabolite-1

别名

托法替尼代谢物-1

英文别名

1-Piperidinepropanenitrile, 3-((6,7-dihydro-6-oxo-5H-pyrrolo(2,3-d)pyrimidin-4-yl)methylamino)-4-methyl-beta-oxo- | 1269823-96-2 | 3-(4-METHYL-3-(METHYL(6-OXO-6,7-DIHYDRO-5H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE, (3R,4R)-

英文名称

Tofacitinib metabolite-1

货号

T651582-5mg

包装规格

5mg

浓度

≥99%

储存温度

避光,-80℃储存

运输条件

超低温冰袋运输

产品介绍

Tofacitinib metabolite-1 is a metabolite of Tofacitinib, a JAK inhibitor. Tofacitinib metabolite-1 can be used in the pharmacokinetics and metabolism studies of tofacitinib. Form:Solid

生化机理

托法替尼代谢物-1 是 JAK 抑制剂托法替尼的代谢物。托法替尼代谢物-1 可用于托法替尼的药代动力学和代谢研究。

CAS号

1640971-51-2

分子式

C16H20N6O2

分子量

328.37 g/mol

PubChem编号

67965296

Isomeric SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2CC(=O)N3)C(=O)CC#N

IIUPAC Name

3-[(3R,4R)-4-methyl-3-[methyl-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

INCHI

1S/C16H20N6O2/c1-10-4-6-22(14(24)3-5-17)8-12(10)21(2)16-11-7-13(23)20-15(11)18-9-19-16/h9-10,12H,3-4,6-8H2,1-2H3,(H,18,19,20,23)/t10-,12+/m1/s1

InChi Key

FIQMDRYZOUHVEZ-PWSUYJOCSA-N

Smiles

CC1CCN(CC1N(C)C2=NC=NC3=C2CC(=O)N3)C(=O)CC#N

PubChem CID

67965296

关联CAS

1269823-96-2

溶解性

DMSO : 100 mg/mL (304.53 mM; Need ultrasonic)

氢键供体数Hydrogen Bond Donor Count

氢键受体数Hydrogen Bond Acceptor Count

可旋转键计数Rotatable Bond Count

精确质量Exact Mass

328.165 Da

单同位素质量Monoisotopic Mass

328.165 Da

拓扑极表面积Topological Polar Surface Area

102.000 Å²

重原子数Heavy Atom Count

形式电荷Formal Charge

复杂度Complexity

558

同位素原子数Isotope Atom Count

共价键合单元计数Covalently-Bonded Unit Count

XLogP3

0.2

Safety

「No Dangerous Attributes」

「No upstream and downstream information yet」

Technical Documents

「No technical documents」

Articles

「No related articles yet」

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