N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 572607
• 分子式: C12H13N5O2S
• 平均质量: 291.32892
• 单一同位素质量: 291.07899568
• SMILES: n1c(noc1COC)CNc1c2c(nc(n1)C)ccs2
• Canonical SMILES: COCc1onc(n1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C12H13N5O2S/c1-7-14-8-3-4-20-11(8)12(15-7)13-5-9-16-10(6-18-2)19-17-9/h3-4H,5-6H2,1-2H3,(H,13,14,15)
• InChIKey: RMGWFJJUFNDHOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9035501
• LogD (pH = 7.4): 1.9830492
• Log P: 1.9841646
• 摩尔折射率: 76.4556 cm^3
• 极化性: 28.590406 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 1.85
• LOG S: -2.21
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5