3-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 396560
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: c12c(nc(nc1ccs2)C)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C12H14N4O2S/c1-8-14-9-2-7-19-10(9)11(15-8)13-3-4-16-5-6-18-12(16)17/h2,7H,3-6H2,1H3,(H,13,14,15)
• InChIKey: VHHNOTGWUCEHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.53315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6409128
• LogD (pH = 7.4): 1.7305751
• Log P: 1.7318479
• 摩尔折射率: 72.767 cm^3
• 极化性: 28.028902 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.97
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4