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

• ChemBase编号: 726912
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCNC(C1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H21N7/c1-27-20-17(13-24-27)21(26-19(25-20)16-7-9-22-10-8-16)28-12-11-23-18(14-28)15-5-3-2-4-6-15/h2-10,13,18,23H,11-12,14H2,1H3
• InChIKey: IUABAPJJQSMFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine
• IUPAC传统名: 1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine
• 别名: 1-methyl-4-(3-phenylpiperazin-1-yl)-6-pyridin-4-yl-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): 0.17981748
• LogD (pH = 7.4): 1.9074763
• Log P: 2.9909365
• 摩尔折射率: 130.9405 cm^3
• 极化性: 42.241608 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: 0.98
• LOG S: -3.04
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3