6-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-9H-purine

• ChemBase编号: 738188
• 分子式: C15H15N9O
• 平均质量: 337.3393
• 单一同位素质量: 337.13995615
• SMILES: c12c(N3CCN(c4c5c(onc5C)ncn4)CC3)ncnc1[nH]cn2
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H15N9O/c1-9-10-13(19-8-21-15(10)25-22-9)23-2-4-24(5-3-23)14-11-12(17-6-16-11)18-7-20-14/h6-8H,2-5H2,1H3,(H,16,17,18,20)
• InChIKey: LVCCWPXAZKSKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-9H-purine
• 别名: 3-methyl-4-[4-(9H-purin-6-yl)piperazin-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.839116
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.58522606
• LogD (pH = 7.4): 0.69258106
• Log P: 0.69739956
• 摩尔折射率: 92.1677 cm^3
• 极化性: 33.58493 Å^3
• 极化表面积: 112.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.88
• 极化表面积: 112.75 Å^2
• 可自由旋转的化学键: 2