2,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 833078
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c12c(nc(nc2NCCc2nc(no2)c2cnccc2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCc2onc(n2)c2cccnc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H15N7O2/c1-9-19-15(13-16(20-9)24-10(2)21-13)18-7-5-12-22-14(23-25-12)11-4-3-6-17-8-11/h3-4,6,8H,5,7H2,1-2H3,(H,18,19,20)
• InChIKey: TVEGWOJLJCZBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.435476
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8063141
• LogD (pH = 7.4): 1.8120546
• Log P: 1.8121284
• 摩尔折射率: 101.4217 cm^3
• 极化性: 33.78601 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.29
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5