1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine

• ChemBase编号: 704690
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CC(NCC1)c1ccccc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccncc1)N1CCNC(C1)c1ccccc1)C
• InChI: InChI=1S/C22H23N7/c1-15-19-21(28(2)27-15)25-20(17-8-10-23-11-9-17)26-22(19)29-13-12-24-18(14-29)16-6-4-3-5-7-16/h3-11,18,24H,12-14H2,1-2H3
• InChIKey: VBZCSZQBJYERIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine
• 别名: 1,3-dimethyl-4-(3-phenyl-1-piperazinyl)-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38159445
• LogD (pH = 7.4): 2.109908
• Log P: 3.1916645
• 摩尔折射率: 135.532 cm^3
• 极化性: 44.004726 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.23
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3