1-(3-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperidine-4-carboxamide

• ChemBase编号: 573894
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CCC(C(=O)N)CC1)C(C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H29N7O/c1-12(2)16-22-17(14-11-21-24(3)18(14)23-16)20-7-4-8-25-9-5-13(6-10-25)15(19)26/h11-13H,4-10H2,1-3H3,(H2,19,26)(H,20,22,23)
• InChIKey: KWCPTLSKKFBRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidine-4-carboxamide
• 别名: 1-{3-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.42686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2477407
• LogD (pH = 7.4): -0.61851496
• Log P: 1.0552781
• 摩尔折射率: 115.3277 cm^3
• 极化性: 39.12181 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7