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

• ChemBase编号: 582796
• 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(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H21N7S/c1-4-12-9-13(18-10-17-12)22-5-7-23(8-6-22)16-19-15-14(24-16)11(2)20-21(15)3/h9-10H,4-8H2,1-3H3
• InChIKey: PSFBFSNRDFNHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-6-ethylpyrimidine
• IUPAC传统名: 4-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-6-ethylpyrimidine
• 别名: 5-[4-(6-ethylpyrimidin-4-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): 2.266096
• LogD (pH = 7.4): 2.7070327
• Log P: 2.7171016
• 摩尔折射率: 107.4724 cm^3
• 极化性: 35.629738 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.85
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3