2,3,5-trimethyl-6-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazine

• ChemBase编号: 546439
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c12nc(c3nc(c(nc3C)C)C)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: Cc1nc(C)c(nc1c1[nH]c2c(n1)n(nc2)Cc1cccnc1)C
• InChI: InChI=1S/C17H17N7/c1-10-11(2)21-15(12(3)20-10)16-22-14-8-19-24(17(14)23-16)9-13-5-4-6-18-7-13/h4-8H,9H2,1-3H3,(H,22,23)
• InChIKey: FSEDRDQOIIAESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-6-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazine
• IUPAC传统名: 2,3,5-trimethyl-6-[1-(pyridin-3-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazine
• 别名: 1-(3-pyridinylmethyl)-5-(3,5,6-trimethyl-2-pyrazinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.143349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43570405
• LogD (pH = 7.4): 0.5097888
• Log P: 0.5745638
• 摩尔折射率: 110.72 cm^3
• 极化性: 35.024097 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3