(3-{2-[(trimethylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol

• ChemBase编号: 768379
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(onc1CCNc1nc(nc(c1C)C)C)CO
• Canonical SMILES: OCc1onc(n1)CCNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C12H17N5O2/c1-7-8(2)14-9(3)15-12(7)13-5-4-10-16-11(6-18)19-17-10/h18H,4-6H2,1-3H3,(H,13,14,15)
• InChIKey: BSPIDFSUQNHPNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.848761
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30564946
• LogD (pH = 7.4): 0.9390554
• Log P: 1.0561867
• 摩尔折射率: 73.0684 cm^3
• 极化性: 25.818672 Å^3
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.62
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 5