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

• ChemBase编号: 770961
• 分子式: C15H13N7O2
• 平均质量: 323.30942
• 单一同位素质量: 323.11307269
• SMILES: n1c(onc1c1cnccc1)C(Nc1c2c(onc2C)ncn1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H13N7O2/c1-8-11-13(17-7-18-15(11)24-21-8)19-9(2)14-20-12(22-23-14)10-4-3-5-16-6-10/h3-7,9H,1-2H3,(H,17,18,19)
• InChIKey: NQLSUGYOPIPOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6043626
• LogD (pH = 7.4): 1.6141984
• Log P: 1.6143248
• 摩尔折射率: 97.8472 cm^3
• 极化性: 32.10702 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.4
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 4