1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 479260
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(nc(nc1N1CCN(Cc3cc4c(OCO4)cc3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C21H26N6O2/c1-14(2)19-23-20-16(11-22-25(20)3)21(24-19)27-8-6-26(7-9-27)12-15-4-5-17-18(10-15)29-13-28-17/h4-5,10-11,14H,6-9,12-13H2,1-3H3
• InChIKey: FFOUOYLYHOTPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0095413
• LogD (pH = 7.4): 3.4321804
• Log P: 3.6013396
• 摩尔折射率: 122.9035 cm^3
• 极化性: 42.598804 Å^3
• 极化表面积: 68.54 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.39
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4