1-[2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 348171
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H30N6S/c1-14-16-17(22(3)20-14)19-18(25-16)24-8-5-4-6-15(24)7-9-23-12-10-21(2)11-13-23/h15H,4-13H2,1-3H3
• InChIKey: FRJLYCLZLZCDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]-4-methylpiperazine
• 别名: 1,3-dimethyl-5-{2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47817504
• LogD (pH = 7.4): 1.2878044
• Log P: 2.3118658
• 摩尔折射率: 115.4744 cm^3
• 极化性: 40.116455 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.97
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4