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

• ChemBase编号: 656455
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1N1CCN(c3c(O)cccc3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)c2ccccc2O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H24N6O/c1-3-6-17-21-18-14(13-20-23(18)2)19(22-17)25-11-9-24(10-12-25)15-7-4-5-8-16(15)26/h4-5,7-8,13,26H,3,6,9-12H2,1-2H3
• InChIKey: AKLKRXQBLGCMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)phenol
• 别名: 2-[4-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]phenol

理论计算性质

JChem

• Acid pKa: 10.198203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6922803
• LogD (pH = 7.4): 3.7867436
• Log P: 3.7887912
• 摩尔折射率: 115.0299 cm^3
• 极化性: 38.51301 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4