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

• ChemBase编号: 584954
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C18H23N5S/c1-13-16-17(22(2)21-13)20-18(24-16)23-12-6-4-8-15(23)10-9-14-7-3-5-11-19-14/h3,5,7,11,15H,4,6,8-10,12H2,1-2H3
• InChIKey: GQYBREUNKOMHFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1767955
• LogD (pH = 7.4): 3.4938405
• Log P: 3.5000885
• 摩尔折射率: 107.9277 cm^3
• 极化性: 37.202995 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4