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

• ChemBase编号: 731704
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C15H25N5OS/c1-11-13-14(19(4)17-11)16-15(22-13)20-7-5-12(6-8-20)21-10-9-18(2)3/h12H,5-10H2,1-4H3
• InChIKey: QJMMDXBKPGHXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6732827
• LogD (pH = 7.4): -0.023155397
• Log P: 1.4558393
• 摩尔折射率: 101.2222 cm^3
• 极化性: 34.499523 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -0.9
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5