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

• ChemBase编号: 326141
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC(C1)CN1CCOCC1)C
• InChI: InChI=1S/C16H25N5OS/c1-12-14-15(19(2)18-12)17-16(23-14)21-5-3-4-13(11-21)10-20-6-8-22-9-7-20/h13H,3-11H2,1-2H3
• InChIKey: FCBJEJPSSIVIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)methyl]morpholine
• 别名: 1,3-dimethyl-5-[3-(morpholin-4-ylmethyl)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): 0.30782866
• LogD (pH = 7.4): 1.6498368
• Log P: 1.7864718
• 摩尔折射率: 103.9724 cm^3
• 极化性: 35.61469 Å^3
• 极化表面积: 46.42 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: 1.07
• LOG S: -1.55
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3