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

• ChemBase编号: 589362
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccc(cc1)O)CC)C(C)C
• Canonical SMILES: CCC(c1ccc(cc1)O)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-5-15(12-6-8-13(24)9-7-12)20-17-14-10-19-23(4)18(14)22-16(21-17)11(2)3/h6-11,15,24H,5H2,1-4H3,(H,20,21,22)
• InChIKey: ZJOLLLGYUSHRHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.065189
• LogD (pH = 7.4): 4.061821
• Log P: 4.0653605
• 摩尔折射率: 107.7754 cm^3
• 极化性: 36.25446 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.44
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5