1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 459712
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c12c(nc(nc1N1CCC(c3nnn[nH]3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)c1nnn[nH]1)C1CCCC1
• InChI: InChI=1S/C17H23N9/c1-25-16-13(10-18-25)17(20-14(19-16)11-4-2-3-5-11)26-8-6-12(7-9-26)15-21-23-24-22-15/h10-12H,2-9H2,1H3,(H,21,22,23,24)
• InChIKey: YULLWTQGYKJPKK-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-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 6-cyclopentyl-1-methyl-4-[4-(1H-tetrazol-5-yl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 5.144323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7827796
• LogD (pH = 7.4): 0.96310157
• Log P: 1.9734155
• 摩尔折射率: 112.3712 cm^3
• 极化性: 36.581135 Å^3
• 极化表面积: 101.3 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.2
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 3