3-{[methyl({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}phenol

• ChemBase编号: 358011
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12c(c(nc(n2)C)N(Cc2cc(O)ccc2)C)c(nn1C)C
• Canonical SMILES: Oc1cccc(c1)CN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H19N5O/c1-10-14-15(17-11(2)18-16(14)21(4)19-10)20(3)9-12-6-5-7-13(22)8-12/h5-8,22H,9H2,1-4H3
• InChIKey: LJYQSYVNEDEHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.414856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7165842
• LogD (pH = 7.4): 2.8168766
• Log P: 2.8225448
• 摩尔折射率: 98.4575 cm^3
• 极化性: 32.49135 Å^3
• 极化表面积: 67.07 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: 1.45
• LOG S: -2.03
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3