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

• ChemBase编号: 515709
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c12c(nc(nc1ccs2)C)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C13H16N4O2S/c1-9-15-10-3-8-20-11(10)12(16-9)14-4-6-17-5-2-7-19-13(17)18/h3,8H,2,4-7H2,1H3,(H,14,15,16)
• InChIKey: GHCMGRUAHVESCH-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-oxazinan-2-one
• IUPAC传统名: 3-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• 别名: 3-{2-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 17.533247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7139558
• LogD (pH = 7.4): 1.8036304
• Log P: 1.8049033
• 摩尔折射率: 77.6324 cm^3
• 极化性: 29.862345 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: 2.54
• LOG S: -3.49
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4