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

• ChemBase编号: 665622
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: c12c(N3CC(c4ncon4)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCC(C1)c1nocn1
• InChI: InChI=1S/C13H14N6O2/c1-8-17-10-12(14-6-15-13(10)21-8)19-4-2-3-9(5-19)11-16-7-20-18-11/h6-7,9H,2-5H2,1H3
• InChIKey: XKJPASMMMIHCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 2-methyl-7-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl][1,3]oxazolo[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): 1.4990591
• LogD (pH = 7.4): 1.4992628
• Log P: 1.4992653
• 摩尔折射率: 75.4055 cm^3
• 极化性: 27.490755 Å^3
• 极化表面积: 93.97 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: 0
• Log P: -0.58
• LOG S: -3.1
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 2