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

• ChemBase编号: 6009
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c1nc2oc(c3ccccc3)c(c2c(NCCO)n1)c1ccccc1
• Canonical SMILES: OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
• InChI: InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
• InChIKey: UQHINZSKNAAVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethanol
• 别名: 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL

登记号

• PubChem SID: 99444864; 160969434
• PubChem CID: 1587957

理论计算性质

JChem

• Acid pKa: 15.573786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1677072
• LogD (pH = 7.4): 3.167904
• Log P: 3.1679065
• 摩尔折射率: 98.4655 cm^3
• 极化性: 39.691326 Å^3
• 极化表面积: 71.18 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: 3.58
• LOG S: -3.73
• 溶解度: 6.19e-02 g/l

详细说明

DrugBank - DB08393

Drug information: experimental