3-[({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 465137
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: S1(=O)(=O)CC(CNc2c3c(onc3C)ncn2)CC1
• Canonical SMILES: Cc1noc2c1c(NCC1CCS(=O)(=O)C1)ncn2
• InChI: InChI=1S/C11H14N4O3S/c1-7-9-10(13-6-14-11(9)18-15-7)12-4-8-2-3-19(16,17)5-8/h6,8H,2-5H2,1H3,(H,12,13,14)
• InChIKey: FJDHSVICEPXXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.49472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.108023
• LogD (pH = 7.4): -1.103203
• Log P: -1.1031412
• 摩尔折射率: 71.4916 cm^3
• 极化性: 27.046625 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: -0.78
• LOG S: -1.43
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3