N6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 653085
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: c12nc(c(nc1non2)NCCc1nc2n(c1)cccc2)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C15H16N8O/c1-22(2)15-14(18-12-13(19-15)21-24-20-12)16-7-6-10-9-23-8-4-3-5-11(23)17-10/h3-5,8-9H,6-7H2,1-2H3,(H,16,18,20)
• InChIKey: BNSISRUXCRKXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.065067
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29123932
• LogD (pH = 7.4): 1.0987725
• Log P: 1.1369312
• 摩尔折射率: 94.8842 cm^3
• 极化性: 32.046764 Å^3

Provided by Chembridge

• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.87