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

• ChemBase编号: 730567
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c12c(c(nc(n1)C)NCCN1C(=O)OCCC1)ccs2
• Canonical SMILES: Cc1nc(NCCN2CCCOC2=O)c2c(n1)scc2
• InChI: InChI=1S/C13H16N4O2S/c1-9-15-11(10-3-8-20-12(10)16-9)14-4-6-17-5-2-7-19-13(17)18/h3,8H,2,4-7H2,1H3,(H,14,15,16)
• InChIKey: COOVBBMWMISQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.111752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6361959
• LogD (pH = 7.4): 1.7696877
• Log P: 1.7716906
• 摩尔折射率: 77.957 cm^3
• 极化性: 29.229227 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: 2.72
• LOG S: -3.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4