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

• ChemBase编号: 467587
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(nc(nc1N1CCC(C(=O)N)CC1)C(C)C)n(nc2)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)13-18-14-11(8-17-20(14)3)15(19-13)21-6-4-10(5-7-21)12(16)22/h8-10H,4-7H2,1-3H3,(H2,16,22)
• InChIKey: AFODGETZIUFQIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5510632
• LogD (pH = 7.4): 1.6261003
• Log P: 1.6271466
• 摩尔折射率: 96.678 cm^3
• 极化性: 32.078472 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.02
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3