1-[2-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase编号: 446746
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: n1c(noc1COC)CNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: COCc1onc(n1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C12H15N5O3/c1-7-9(8(2)18)4-13-12(15-7)14-5-10-16-11(6-19-3)20-17-10/h4H,5-6H2,1-3H3,(H,13,14,15)
• InChIKey: FXJRXYQJSAOSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone
• 别名: 1-[2-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.644987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15125528
• LogD (pH = 7.4): -0.14954723
• Log P: -0.14952296
• 摩尔折射率: 73.4899 cm^3
• 极化性: 26.231365 Å^3
• 极化表面积: 103.03 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: 1
• Log P: -0.34
• LOG S: -2.17
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6