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

• ChemBase编号: 766044
• 分子式: C18H19ClFN5
• 平均质量: 359.8283632
• 单一同位素质量: 359.13130153
• SMILES: c12nc(nc(c1cnn2C)NCc1c(F)cccc1Cl)C1CCCC1
• Canonical SMILES: Fc1cccc(c1CNc1nc(nc2c1cnn2C)C1CCCC1)Cl
• InChI: InChI=1S/C18H19ClFN5/c1-25-18-13(10-22-25)17(23-16(24-18)11-5-2-3-6-11)21-9-12-14(19)7-4-8-15(12)20/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,21,23,24)
• InChIKey: HVMAKDMYGDWKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.45672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.522197
• LogD (pH = 7.4): 4.522309
• Log P: 4.5223103
• 摩尔折射率: 109.2727 cm^3
• 极化性: 36.478867 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: 3.54
• LOG S: -6.05
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4