3-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 833319
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c12c(nc(nc2NCC2CS(=O)(=O)CC2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCC2CCS(=O)(=O)C2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C12H16N4O3S/c1-7-14-11(10-12(15-7)19-8(2)16-10)13-5-9-3-4-20(17,18)6-9/h9H,3-6H2,1-2H3,(H,13,14,15)
• InChIKey: YSRQZOKAKAHHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.628874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2454046
• LogD (pH = 7.4): -0.2453967
• Log P: -0.2453966
• 摩尔折射率: 74.8606 cm^3
• 极化性: 28.795443 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.0
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3