5-ethyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 701278
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1ncnc2c1c(CC)c(s2)C
• InChI: InChI=1S/C14H17N5O2S/c1-4-9-8(2)22-14-12(9)13(16-7-17-14)15-5-10-18-11(6-20-3)21-19-10/h7H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: MROXSQUGJDADCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.67534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.936499
• LogD (pH = 7.4): 2.9441068
• Log P: 2.9442046
• 摩尔折射率: 86.8543 cm^3
• 极化性: 31.538527 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: 1.77
• LOG S: -3.04
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6