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

• ChemBase编号: 559329
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C16H19N5OS/c1-11-14-15(20(2)19-11)18-16(23-14)21-8-5-12(6-9-21)22-13-4-3-7-17-10-13/h3-4,7,10,12H,5-6,8-9H2,1-2H3
• InChIKey: DOUFEKVFDKIDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)oxy]pyridine
• 别名: 1,3-dimethyl-5-[4-(pyridin-3-yloxy)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): 1.8422114
• LogD (pH = 7.4): 1.9095987
• Log P: 1.9105475
• 摩尔折射率: 100.5549 cm^3
• 极化性: 34.29266 Å^3
• 极化表面积: 56.07 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: 2.03
• LOG S: -3.34
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3