2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-4,6-dimethylpyrimidine

• ChemBase编号: 604769
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H21N7S/c1-10-9-11(2)18-15(17-10)22-5-7-23(8-6-22)16-19-14-13(24-16)12(3)20-21(14)4/h9H,5-8H2,1-4H3
• InChIKey: CUUWHXWXIHTZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-4,6-dimethylpyrimidine
• IUPAC传统名: 2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-4,6-dimethylpyrimidine
• 别名: 5-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.120696
• LogD (pH = 7.4): 2.230661
• Log P: 2.2322645
• 摩尔折射率: 107.0695 cm^3
• 极化性: 35.558537 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2