N-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 794431
• 分子式: C15H15ClFN5
• 平均质量: 319.7645032
• 单一同位素质量: 319.10000141
• SMILES: c12c(c(nc(n1)CC)NCc1c(F)cccc1Cl)cnn2C
• Canonical SMILES: CCc1nc(NCc2c(F)cccc2Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H15ClFN5/c1-3-13-20-14(10-8-19-22(2)15(10)21-13)18-7-9-11(16)5-4-6-12(9)17/h4-6,8H,3,7H2,1-2H3,(H,18,20,21)
• InChIKey: VBQBFAJCIKFOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.49492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4716737
• LogD (pH = 7.4): 3.6134582
• Log P: 3.6156049
• 摩尔折射率: 97.2984 cm^3
• 极化性: 31.696999 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.73
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4