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

• ChemBase编号: 838269
• 分子式: C13H21N5OS
• 平均质量: 295.40374
• 单一同位素质量: 295.14668132
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H21N5OS/c1-9-10-11(18(3)16-9)15-12(20-10)14-8-13(19)4-6-17(2)7-5-13/h19H,4-8H2,1-3H3,(H,14,15)
• InChIKey: AVRLGUUPKRGEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8724127
• LogD (pH = 7.4): -1.1470658
• Log P: 0.10121581
• 摩尔折射率: 92.1258 cm^3
• 极化性: 30.756376 Å^3
• 极化表面积: 66.21 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -0.95
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 3