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

• ChemBase编号: 531579
• 分子式: C13H15N5O2S
• 平均质量: 305.3555
• 单一同位素质量: 305.09464575
• SMILES: c12c(nc(nc1ccs2)C)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C13H15N5O2S/c1-8-15-9-4-6-21-12(9)13(16-8)14-5-3-11-17-10(7-19-2)18-20-11/h4,6H,3,5,7H2,1-2H3,(H,14,15,16)
• InChIKey: BPAUEPHOZZXCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.908297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0829947
• LogD (pH = 7.4): 2.1736553
• Log P: 2.1749449
• 摩尔折射率: 81.155 cm^3
• 极化性: 30.346842 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: 2.15
• LOG S: -2.99
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6