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

• ChemBase编号: 842464
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C17H27N5OS/c1-13-15-16(20(2)19-13)18-17(24-15)22-7-4-3-5-14(22)6-8-21-9-11-23-12-10-21/h14H,3-12H2,1-2H3
• InChIKey: WTSQOXXPZGSBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]morpholine
• 别名: 1,3-dimethyl-5-[2-(2-morpholin-4-ylethyl)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): 1.0256567
• LogD (pH = 7.4): 2.1679463
• Log P: 2.2462456
• 摩尔折射率: 108.4988 cm^3
• 极化性: 37.452045 Å^3
• 极化表面积: 46.42 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: 1.6
• LOG S: -2.11
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4