1-(4-chloro-3-methylphenoxy)-3-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-2-ol

• ChemBase编号: 388073
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c12c(c(nc(n1)C)NCC(COc1cc(c(cc1)Cl)C)O)cnn2C
• Canonical SMILES: OC(CNc1nc(C)nc2c1cnn2C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-10-6-13(4-5-15(10)18)25-9-12(24)7-19-16-14-8-20-23(3)17(14)22-11(2)21-16/h4-6,8,12,24H,7,9H2,1-3H3,(H,19,21,22)
• InChIKey: HWWGUUAGDMLFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.071459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3523066
• LogD (pH = 7.4): 2.5576692
• Log P: 2.561039
• 摩尔折射率: 109.3984 cm^3
• 极化性: 36.923534 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: 2.59
• LOG S: -4.05
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6