2-[4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 621735
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(cc(n1)C)NCCc1nc(on1)CO)c1c(O)cccc1
• Canonical SMILES: OCc1onc(n1)CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H17N5O3/c1-10-8-14(17-7-6-13-19-15(9-22)24-21-13)20-16(18-10)11-4-2-3-5-12(11)23/h2-5,8,22-23H,6-7,9H2,1H3,(H,17,18,20)
• InChIKey: OMEGWWMASIFUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3587875
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7521838
• LogD (pH = 7.4): 1.7490861
• Log P: 1.930471
• 摩尔折射率: 100.7948 cm^3
• 极化性: 33.12531 Å^3
• 极化表面积: 117.19 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: 7
• 质子供体: 3
• Log P: 1.18
• LOG S: -1.9
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6