6-(2-aminoethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 458782
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: n1c(noc1COC)CNc1nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(NCc2noc(n2)COC)nc(n1)C
• InChI: InChI=1S/C12H18N6O2/c1-8-15-9(3-4-13)5-10(16-8)14-6-11-17-12(7-19-2)20-18-11/h5H,3-4,6-7,13H2,1-2H3,(H,14,15,16)
• InChIKey: WKPWEUNJBOQJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.89686
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1527288
• LogD (pH = 7.4): -1.9210718
• Log P: 0.21976581
• 摩尔折射率: 76.1381 cm^3
• 极化性: 27.561537 Å^3

Provided by Chembridge

• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: -1.13
• LOG S: -0.04