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

• ChemBase编号: 526221
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(c1nc(C)nc2c1ccs2)CC
• InChI: InChI=1S/C14H17N5O2S/c1-4-19(7-12-17-11(8-20-3)18-21-12)13-10-5-6-22-14(10)16-9(2)15-13/h5-6H,4,7-8H2,1-3H3
• InChIKey: MTHRYBDUTMDDCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8522346
• LogD (pH = 7.4): 2.9452002
• Log P: 2.9465275
• 摩尔折射率: 85.7636 cm^3
• 极化性: 31.622343 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 1.73
• LOG S: -3.01
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6