N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 698008
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(noc1CCOC)CNc1nc(cc(n1)C)C
• Canonical SMILES: COCCc1onc(n1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H17N5O2/c1-8-6-9(2)15-12(14-8)13-7-10-16-11(19-17-10)4-5-18-3/h6H,4-5,7H2,1-3H3,(H,13,14,15)
• InChIKey: MWBITAYRNWQKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.548538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6234949
• LogD (pH = 7.4): 0.76836354
• Log P: 0.77057344
• 摩尔折射率: 72.378 cm^3
• 极化性: 25.963415 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.29
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6