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

• ChemBase编号: 645913
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H23N5OS/c1-10-11-12(18(4)16-10)15-13(21-11)19-7-5-14(20,6-8-19)9-17(2)3/h20H,5-9H2,1-4H3
• InChIKey: XAMMAERTPNSYKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6367972
• LogD (pH = 7.4): -1.3170031
• Log P: 0.73648155
• 摩尔折射率: 96.3606 cm^3
• 极化性: 32.59195 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 0.58
• LOG S: -0.94
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3