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

• ChemBase编号: 591147
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(nc(nc1N1CCN(CCC(=O)N)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-23-17-14(12-20-23)18(22-16(21-17)13-4-2-3-5-13)25-10-8-24(9-11-25)7-6-15(19)26/h12-13H,2-11H2,1H3,(H2,19,26)
• InChIKey: SKPIIUYJWGAMAV-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)propanamide
• IUPAC传统名: 3-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)propanamide
• 别名: 3-[4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.004066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8182819
• LogD (pH = 7.4): 0.92700624
• Log P: 1.4814911
• 摩尔折射率: 112.53 cm^3
• 极化性: 38.397404 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.42
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5