2,2,6,6-tetramethyl-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 652645
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12nc(nc(c1cnn2C)NC1CC(NC(C1)(C)C)(C)C)C(C)C
• Canonical SMILES: CC(c1nc(NC2CC(C)(C)NC(C2)(C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H30N6/c1-11(2)14-21-15(13-10-19-24(7)16(13)22-14)20-12-8-17(3,4)23-18(5,6)9-12/h10-12,23H,8-9H2,1-7H3,(H,20,21,22)
• InChIKey: YWXBNWOTGXKWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2,2,6,6-tetramethylpiperidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.41799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.882382
• LogD (pH = 7.4): -0.32905406
• Log P: 2.4723444
• 摩尔折射率: 110.5095 cm^3
• 极化性: 37.910145 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 3.24
• LOG S: -3.37
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3