6-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 468742
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H20N6OS/c1-9-14-15(21(3)20-9)19-16(24-14)22-6-4-5-11(8-22)12-7-13(23)18-10(2)17-12/h7,11H,4-6,8H2,1-3H3,(H,17,18,23)
• InChIKey: MNCMNESRZDOZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.671231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0542123
• LogD (pH = 7.4): 3.0543368
• Log P: 3.0543406
• 摩尔折射率: 104.5444 cm^3
• 极化性: 35.04227 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2