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

• ChemBase编号: 6008
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: COc1ccc(cc1)c1c2c(NCCO)ncnc2oc1c1ccc(OC)cc1
• Canonical SMILES: OCCNc1ncnc2c1c(c1ccc(cc1)OC)c(o2)c1ccc(cc1)OC
• InChI: InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: ARBUGBBNEFAECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol
• 别名: 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL

登记号

• PubChem SID: 160969433; 99444863
• PubChem CID: 2059510

理论计算性质

JChem

• Acid pKa: 15.573835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8523624
• LogD (pH = 7.4): 2.8525612
• Log P: 2.8525639
• 摩尔折射率: 111.3919 cm^3
• 极化性: 44.654705 Å^3
• 极化表面积: 89.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.45
• LOG S: -3.71
• 溶解度: 7.60e-02 g/l

详细说明

DrugBank - DB08392

Drug information: experimental