1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 760566
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12c(nc(nc1N1CCN(Cc3nc(on3)C)CC1)C)oc(n2)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H19N7O2/c1-9-16-14(13-15(17-9)23-10(2)19-13)22-6-4-21(5-7-22)8-12-18-11(3)24-20-12/h4-8H2,1-3H3
• InChIKey: LTJFBYTUTCNXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 2,5-dimethyl-7-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3558373
• LogD (pH = 7.4): 1.4830207
• Log P: 1.4849088
• 摩尔折射率: 88.3774 cm^3
• 极化性: 32.598072 Å^3
• 极化表面积: 97.21 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: 8
• 质子供体: 0
• Log P: -0.89
• LOG S: -1.58
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 3