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

• ChemBase编号: 462534
• 分子式: C15H20N6O2S2
• 平均质量: 380.4883
• 单一同位素质量: 380.10891591
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1c(n(nc1C)C1CS(=O)(=O)CC1)C
• Canonical SMILES: Cc1nn(c(c1Nc1nc2c(s1)c(nn2C)C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H20N6O2S2/c1-8-12(10(3)21(19-8)11-5-6-25(22,23)7-11)16-15-17-14-13(24-15)9(2)18-20(14)4/h11H,5-7H2,1-4H3,(H,16,17)
• InChIKey: IGURBRAXWRSFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.102976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.345832
• LogD (pH = 7.4): 0.34591544
• Log P: 0.3467658
• 摩尔折射率: 117.9808 cm^3
• 极化性: 37.261234 Å^3
• 极化表面积: 94.7 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: 1.12
• LOG S: -2.93
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 3