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

• ChemBase编号: 713919
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12c([nH]c(n2)c2nc(c(nc2C)C)C)c(nn1c1c(C)cccc1)C
• Canonical SMILES: Cc1nc(C)c(nc1c1nc2c([nH]1)c(nn2c1ccccc1C)C)C
• InChI: InChI=1S/C19H20N6/c1-10-8-6-7-9-15(10)25-19-17(14(5)24-25)22-18(23-19)16-13(4)20-11(2)12(3)21-16/h6-9H,1-5H3,(H,22,23)
• InChIKey: DEHBOUMSGBKJJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9202137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3690178
• LogD (pH = 7.4): 2.2717257
• Log P: 2.3705132
• 摩尔折射率: 107.3553 cm^3
• 极化性: 38.389645 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: 4.18
• LOG S: -5.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2