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

• ChemBase编号: 330573
• 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)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H23N5OS/c1-10-12-13(18(3)16-10)15-14(21-12)19-6-4-11(5-7-19)17(2)8-9-20/h11,20H,4-9H2,1-3H3
• InChIKey: UEZJTJJVPVLKSH-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)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)(methyl)amino]ethanol
• 别名: 2-[[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.573895
• LogD (pH = 7.4): -1.2929336
• Log P: 0.81271285
• 摩尔折射率: 96.471 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.17
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4