2-[5-(dimethoxy-1,3,5-triazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 575754
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(c1nc(nc(n1)OC)OC)CC2
• Canonical SMILES: COc1nc(OC)nc(n1)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H18N8O2/c1-27-17-21-16(22-18(23-17)28-2)25-7-8-26-11(10-25)9-14(24-26)15-19-12-5-3-4-6-13(12)20-15/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
• InChIKey: LFDKRQZZSBPKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(dimethoxy-1,3,5-triazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(dimethoxy-1,3,5-triazin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216123
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.2689185
• LogD (pH = 7.4): 3.2817247
• Log P: 3.2824795
• 摩尔折射率: 124.7792 cm^3
• 极化性: 39.558884 Å^3
• 极化表面积: 106.87 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: 3.54
• LOG S: -4.98
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 4