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

• ChemBase编号: 399114
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H23N5OS/c1-10-5-8-20(9-6-10)12(21)4-7-16-15-17-14-13(22-15)11(2)18-19(14)3/h10H,4-9H2,1-3H3,(H,16,17)
• InChIKey: MOVMDIVTCAPFAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3329954
• LogD (pH = 7.4): 1.333527
• Log P: 1.3335338
• 摩尔折射率: 99.583 cm^3
• 极化性: 33.503765 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4