2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 5296
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1nc2c(c(NCCO)n1)c(c(c1ccccc1)[nH]2)c1ccccc1
• Canonical SMILES: OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
• InChIKey: MPJYGQHMIFDQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethanol
• 别名: 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

登记号

• PubChem SID: 160968725; 99444126
• PubChem CID: 4369433

理论计算性质

JChem

• Acid pKa: 12.277407
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6686851
• LogD (pH = 7.4): 2.942635
• Log P: 3.107545
• 摩尔折射率: 100.7109 cm^3
• 极化性: 40.539967 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -4.54
• 溶解度: 9.47e-03 g/l

详细说明

DrugBank - DB07655

Drug information: experimental