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

• ChemBase编号: 834903
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: c12nc(c(nc1non2)NCc1nc2n(c1)c(ccc2)C)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1nc2n(c1)c(C)ccc2)C
• InChI: InChI=1S/C15H16N8O/c1-9-5-4-6-11-17-10(8-23(9)11)7-16-14-15(22(2)3)19-13-12(18-14)20-24-21-13/h4-6,8H,7H2,1-3H3,(H,16,18,20)
• InChIKey: XZGMVYBHZCOMMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.761885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5318948
• LogD (pH = 7.4): 1.0837699
• Log P: 1.0994798
• 摩尔折射率: 95.3345 cm^3
• 极化性: 32.04333 Å^3
• 极化表面积: 97.27 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: 7
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.83
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3