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

• ChemBase编号: 763925
• 分子式: C16H17N7S
• 平均质量: 339.41808
• 单一同位素质量: 339.12661458
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H17N7S/c1-11-13-15(21(2)20-11)19-16(24-13)23-8-6-22(7-9-23)14-12(10-17)4-3-5-18-14/h3-5H,6-9H2,1-2H3
• InChIKey: LLCIZDFWMDPZNX-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)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4461591
• LogD (pH = 7.4): 2.4471176
• Log P: 2.4471297
• 摩尔折射率: 105.1544 cm^3
• 极化性: 34.755836 Å^3
• 极化表面积: 73.87 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: 1.16
• LOG S: -2.93
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 2