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

• ChemBase编号: 448387
• 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(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C16H21N7S/c1-10-9-17-12(3)14(18-10)22-5-7-23(8-6-22)16-19-15-13(24-16)11(2)20-21(15)4/h9H,5-8H2,1-4H3
• InChIKey: KCFGJFWLDBBMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 5-[4-(3,6-dimethylpyrazin-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): 1.6354444
• LogD (pH = 7.4): 1.6360933
• Log P: 1.6361015
• 摩尔折射率: 106.4589 cm^3
• 极化性: 35.558502 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: 1.52
• LOG S: -3.0
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2