3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 633123
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c12c(c(nc(n1)CCC)NCCC(=O)N1CCN(CC1)C(C)C)cnn2C
• Canonical SMILES: CCCc1nc(NCCC(=O)N2CCN(CC2)C(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H31N7O/c1-5-6-16-22-18(15-13-21-24(4)19(15)23-16)20-8-7-17(27)26-11-9-25(10-12-26)14(2)3/h13-14H,5-12H2,1-4H3,(H,20,22,23)
• InChIKey: CCQDPPJEVLVTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(4-isopropylpiperazin-1-yl)-3-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-one
• 别名: N-[3-(4-isopropyl-1-piperazinyl)-3-oxopropyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.994396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52208346
• LogD (pH = 7.4): 1.1610851
• Log P: 1.5806855
• 摩尔折射率: 119.8827 cm^3
• 极化性: 40.961475 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7