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

• ChemBase编号: 5295
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1nc2oc(c3ccccc3)c(c2c(N(CCO)C)n1)c1ccccc1
• Canonical SMILES: OCCN(c1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1)C
• InChI: InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
• InChIKey: VDJWWYRYKMXMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethanol
• 别名: (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC

登记号

• PubChem SID: 99444125; 160968724
• PubChem CID: 4369432

理论计算性质

JChem

• Acid pKa: 15.577146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8030276
• LogD (pH = 7.4): 3.8031702
• Log P: 3.803172
• 摩尔折射率: 102.7003 cm^3
• 极化性: 41.538113 Å^3
• 极化表面积: 62.39 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: 3.44
• LOG S: -3.67
• 溶解度: 7.35e-02 g/l

详细说明

DrugBank - DB07654

Drug information: experimental