1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpiperazine

• ChemBase编号: 411308
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCNC(C1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H26N6/c1-26-20-17(13-23-26)21(25-19(24-20)16-9-5-6-10-16)27-12-11-22-18(14-27)15-7-3-2-4-8-15/h2-4,7-8,13,16,18,22H,5-6,9-12,14H2,1H3
• InChIKey: OFKMWWFZHFEIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpiperazine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpiperazine
• 别名: 6-cyclopentyl-1-methyl-4-(3-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1251732
• LogD (pH = 7.4): 2.8500743
• Log P: 3.9370396
• 摩尔折射率: 118.9119 cm^3
• 极化性: 41.253033 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.25
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3