1-methanesulfonyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 845335
• 分子式: C11H15N5O3S
• 平均质量: 297.3335
• 单一同位素质量: 297.08956037
• SMILES: S(=O)(=O)(N1CCN(c2c3c(onc3C)ncn2)CC1)C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H15N5O3S/c1-8-9-10(12-7-13-11(9)19-14-8)15-3-5-16(6-4-15)20(2,17)18/h7H,3-6H2,1-2H3
• InChIKey: KHAVOKSYWYQURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-methanesulfonyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• 别名: 3-methyl-4-[4-(methylsulfonyl)piperazin-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8000533
• LogD (pH = 7.4): -0.7965004
• Log P: -0.7964549
• 摩尔折射率: 73.7005 cm^3
• 极化性: 28.208271 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.86
• LOG S: -1.84
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 1