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

• ChemBase编号: 551035
• 分子式: C16H13ClN6O2
• 平均质量: 356.76642
• 单一同位素质量: 356.07885137
• SMILES: c12nc(oc1ncnc2NCCc1nc(no1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C16H13ClN6O2/c1-9-21-13-15(19-8-20-16(13)24-9)18-7-6-12-22-14(23-25-12)10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,18,19,20)
• InChIKey: TYFMPKSXRHMZBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.180857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.009615
• LogD (pH = 7.4): 3.0098834
• Log P: 3.0098867
• 摩尔折射率: 103.759 cm^3
• 极化性: 34.80635 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5