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

• ChemBase编号: 640151
• 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)ccs2)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(Nc1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C14H17N5O2S/c1-8(14-18-11(19-21-14)4-6-20-3)15-13-12-10(5-7-22-12)16-9(2)17-13/h5,7-8H,4,6H2,1-3H3,(H,15,16,17)
• InChIKey: XUKSMWJDNVBQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.262764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6232302
• LogD (pH = 7.4): 2.6983917
• Log P: 2.6994407
• 摩尔折射率: 85.6489 cm^3
• 极化性: 32.1785 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: 2.37
• LOG S: -3.19
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6