2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 588806
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C15H24N6OS/c1-10(2)16-12(22)9-20-5-7-21(8-6-20)15-17-14-13(23-15)11(3)18-19(14)4/h10H,5-9H2,1-4H3,(H,16,22)
• InChIKey: QQSWLQPUHULECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.075044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3810996
• LogD (pH = 7.4): 0.9747185
• Log P: 0.99122804
• 摩尔折射率: 102.7486 cm^3
• 极化性: 35.033535 Å^3
• 极化表面积: 66.29 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: 1.39
• LOG S: -2.84
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4