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

• ChemBase编号: 574316
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12c(nc(nc1N1CCC(N3CCCCC3)(C(=O)N)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)(C(=O)N)N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H29N7O/c1-3-15-22-16-14(13-21-24(16)2)17(23-15)25-11-7-19(8-12-25,18(20)27)26-9-5-4-6-10-26/h13H,3-12H2,1-2H3,(H2,20,27)
• InChIKey: LQZKRIFPMSMCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6058855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3533747
• LogD (pH = 7.4): 0.5093898
• Log P: 1.4192983
• 摩尔折射率: 117.4391 cm^3
• 极化性: 40.236294 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.18
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4