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

• ChemBase编号: 521937
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CC(C(=O)N)CCC1)C(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H29N7O/c1-12(2)16-22-17(14-10-21-24(3)18(14)23-16)20-7-5-9-25-8-4-6-13(11-25)15(19)26/h10,12-13H,4-9,11H2,1-3H3,(H2,19,26)(H,20,22,23)
• InChIKey: YOPXLKRFAMFXKE-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-3-carboxamide
• IUPAC传统名: 1-[3-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidine-3-carboxamide
• 别名: 1-{3-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.362497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2234576
• LogD (pH = 7.4): -0.72538936
• Log P: 1.2012178
• 摩尔折射率: 115.1737 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: 0.71
• LOG S: -2.43
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7