N-{3-[(5-bromo-4-{[2-(1H-imidazol-5-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 312714
• 分子式: C20H23BrN8O
• 平均质量: 471.35362
• 单一同位素质量: 470.1178194
• SMILES: N1(CCCC1)C(=O)Nc1cc(ccc1)Nc1nc(c(cn1)Br)NCCc1cnc[nH]1
• Canonical SMILES: O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCc1cnc[nH]1)Br
• InChI: InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)
• InChIKey: DMMILYKXNCVKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-bromo-4-{[2-(1H-imidazol-5-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{3-[(5-bromo-4-{[2-(3H-imidazol-4-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide
• 别名: n-(3-((5-bromo-4-((2-(1h-imidazol-5-yl)ethyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide; BX-912

登记号

• CAS号: 702674-56-4

理论计算性质

• Acid pKa: 12.778409
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6407286
• LogD (pH = 7.4): 2.1737158
• Log P: 2.347714
• 摩尔折射率: 122.469 cm^3
• 极化性: 44.07651 Å^3
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: PDK-1

产品相关信息

• 纯度: 98%
• 成盐信息: Free Base