4-[4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]-1λ6-thiane-1,1-dione

• ChemBase编号: 542450
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C2CCS(=O)(=O)CC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCN(CC1)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C16H25N5O2S2/c1-11-14-15(20(2)19-11)18-16(24-14)17-12-3-7-21(8-4-12)13-5-9-25(22,23)10-6-13/h12-13H,3-10H2,1-2H3,(H,17,18)
• InChIKey: FYNPMSRNJZGINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]-1λ^6-thiane-1,1-dione
• 别名: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.502132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6541259
• LogD (pH = 7.4): -0.39918876
• Log P: -0.29240754
• 摩尔折射率: 111.7739 cm^3
• 极化性: 39.13458 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.83
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3