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

• ChemBase编号: 847284
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC(C1)Cn1cncc1)C1CCCC1
• InChI: InChI=1S/C20H27N7/c1-25-19-17(11-22-25)20(24-18(23-19)16-6-2-3-7-16)27-9-4-5-15(13-27)12-26-10-8-21-14-26/h8,10-11,14-16H,2-7,9,12-13H2,1H3
• InChIKey: LAYWXXUZGUQOBO-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-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 6-cyclopentyl-4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4322233
• LogD (pH = 7.4): 3.006789
• Log P: 3.082525
• 摩尔折射率: 117.9654 cm^3
• 极化性: 40.13906 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -5.96
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4