2-methoxy-5-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}phenol

• ChemBase编号: 569148
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(cc(nc1)OC)NCCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ncnc(c1)NCCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C14H17N3O3/c1-19-12-4-3-10(7-11(12)18)5-6-15-13-8-14(20-2)17-9-16-13/h3-4,7-9,18H,5-6H2,1-2H3,(H,15,16,17)
• InChIKey: LDSIPTHKIWTULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}phenol
• IUPAC传统名: 2-methoxy-5-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}phenol
• 别名: 2-methoxy-5-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.022292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0114012
• LogD (pH = 7.4): 2.1033003
• Log P: 2.1056552
• 摩尔折射率: 77.818 cm^3
• 极化性: 28.53788 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.54
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6