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

• ChemBase编号: 359483
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c12c(nc(nc1N1CCC(N3CCCCC3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C21H32N6/c1-25-20-18(15-22-25)21(24-19(23-20)16-7-3-4-8-16)27-13-9-17(10-14-27)26-11-5-2-6-12-26/h15-17H,2-14H2,1H3
• InChIKey: KNOMQPWBQBJODQ-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}-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine
• 别名: 1'-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.030963074
• LogD (pH = 7.4): 1.2089373
• Log P: 3.560578
• 摩尔折射率: 121.4668 cm^3
• 极化性: 41.976738 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.36
• LOG S: -5.23
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3