3-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase编号: 405600
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: c12c(c(nn2C)C)sc(n1)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H17N5O2S/c1-8-9-10(16(2)15-8)14-11(20-9)13-4-6-17-5-3-7-19-12(17)18/h3-7H2,1-2H3,(H,13,14)
• InChIKey: NTFBWUIREZZNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC传统名: 3-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-1,3-oxazinan-2-one
• 别名: 3-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 14.5718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5934746
• LogD (pH = 7.4): 0.594001
• Log P: 0.5940078
• 摩尔折射率: 87.3031 cm^3
• 极化性: 28.741402 Å^3
• 极化表面积: 72.28 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: 1.26
• LOG S: -2.43
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4