2-{3-tert-butyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5,6-trimethylpyrazine

• ChemBase编号: 569894
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c12c(nc([nH]2)c2nc(c(nc2C)C)C)n(nc1C(C)(C)C)C
• Canonical SMILES: Cc1nc(C)c(nc1c1[nH]c2c(n1)n(nc2C(C)(C)C)C)C
• InChI: InChI=1S/C16H22N6/c1-8-9(2)18-11(10(3)17-8)14-19-12-13(16(4,5)6)21-22(7)15(12)20-14/h1-7H3,(H,19,20)
• InChIKey: SHVXXNUSRQVRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-tert-butyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5,6-trimethylpyrazine
• IUPAC传统名: 2-{3-tert-butyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5,6-trimethylpyrazine
• 别名: 3-tert-butyl-1-methyl-5-(3,5,6-trimethyl-2-pyrazinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.9535646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9972655
• LogD (pH = 7.4): 1.9062434
• Log P: 1.9986697
• 摩尔折射率: 106.5582 cm^3
• 极化性: 33.616966 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2