1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine

• ChemBase编号: 165312
• 分子式: C26H32N8
• 平均质量: 456.58588
• 单一同位素质量: 456.27499306
• SMILES: c1(cnn(c1c1ccc(cc1)C)C)c1nn(c2c1c(ncn2)N1C[C@H](CC1)N1CCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1n(C)ncc1c1nn(c2c1c(ncn2)N1CC[C@@H](C1)N1CCCCC1)C
• InChI: InChI=1S/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/m0/s1
• InChIKey: WDWIMDKOXZZYHH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine
• 别名: PF-04981517; CYP3cide; PF-4981517

登记号

• CAS号: 1390637-82-7
• PubChem SID: 162259445
• PubChem CID: 71315139

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45707047
• LogD (pH = 7.4): 2.0950913
• Log P: 3.925233
• 摩尔折射率: 159.0983 cm^3
• 极化性: 54.030704 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 80-86°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: P450

产品相关信息

• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - C989050

CYP3cide is a potent and selective time dependent inactivator of Cytochrome P450 3A4 (CYP3A4). CYP3A4 is an important enzymes involved in the metabolism of xenobiotics in the human body and constitutes to about a quarter of all CYPs in the human body. CYP