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

• ChemBase编号: 752364
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C16H25N5OS/c1-12-14-15(19(2)18-12)17-16(23-14)21-6-4-3-5-13(21)11-20-7-9-22-10-8-20/h13H,3-11H2,1-2H3
• InChIKey: JOHUIQVTQCYSQE-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-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)methyl]morpholine
• 别名: 1,3-dimethyl-5-[2-(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): 0.7582785
• LogD (pH = 7.4): 2.063314
• Log P: 2.186286
• 摩尔折射率: 103.6334 cm^3
• 极化性: 35.614784 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: 1.25
• LOG S: -1.71
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3