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

• ChemBase编号: 842488
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: c12c(nc(nc1N1CCN(CC1)CCCN(C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(CCCN1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C20H33N7/c1-24(2)9-6-10-26-11-13-27(14-12-26)20-17-15-21-25(3)19(17)22-18(23-20)16-7-4-5-8-16/h15-16H,4-14H2,1-3H3
• InChIKey: WXGVLVDMLOETEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)propyl]dimethylamine
• IUPAC传统名: [3-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)propyl]dimethylamine
• 别名: 3-[4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.799121
• LogD (pH = 7.4): 0.30196947
• Log P: 2.632367
• 摩尔折射率: 122.8083 cm^3
• 极化性: 42.390747 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.48
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6