2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 5611
• 分子式: C23H29N7O2
• 平均质量: 435.52206
• 单一同位素质量: 435.2382732
• SMILES: CC(C)n1c(C)ncc1c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)n1
• Canonical SMILES: OCC(=O)N1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C
• InChI: InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
• InChIKey: PVTKDXZNSUHUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}phenyl)piperazin-1-yl]ethanone
• 别名: 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol

登记号

• PubChem SID: 99444453; 160969039
• PubChem CID: 11270500

理论计算性质

JChem

• Acid pKa: 13.584378
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.80927324
• LogD (pH = 7.4): 1.4603654
• Log P: 1.4879875
• 摩尔折射率: 123.7079 cm^3
• 极化性: 47.525425 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.73
• LOG S: -3.04
• 溶解度: 4.01e-01 g/l

详细说明

DrugBank - DB07982

Drug information: experimental