1-(2,4-dimethylphenoxy)-3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-2-ol

• ChemBase编号: 586055
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(c(nc(n2)C)NCC(COc2c(cc(cc2)C)C)O)c(nn1C)C
• Canonical SMILES: OC(CNc1nc(C)nc2c1c(C)nn2C)COc1ccc(cc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-11-6-7-16(12(2)8-11)26-10-15(25)9-20-18-17-13(3)23-24(5)19(17)22-14(4)21-18/h6-8,15,25H,9-10H2,1-5H3,(H,20,21,22)
• InChIKey: OXOPGPXSGLBFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenoxy)-3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-2-ol
• IUPAC传统名: 1-(2,4-dimethylphenoxy)-3-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-2-ol
• 别名: 1-(2,4-dimethylphenoxy)-3-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.071411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6970837
• LogD (pH = 7.4): 2.6973817
• Log P: 2.6973858
• 摩尔折射率: 114.2263 cm^3
• 极化性: 38.56161 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6