N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 430016
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: c12c(c(nc(n1)c1cnccc1)NCc1c(ccc(c1)F)C)c(nn2C)C
• Canonical SMILES: Fc1ccc(c(c1)CNc1nc(nc2c1c(C)nn2C)c1cccnc1)C
• InChI: InChI=1S/C20H19FN6/c1-12-6-7-16(21)9-15(12)11-23-19-17-13(2)26-27(3)20(17)25-18(24-19)14-5-4-8-22-10-14/h4-10H,11H2,1-3H3,(H,23,24,25)
• InChIKey: BRBSJUXIODRKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(5-fluoro-2-methylbenzyl)-1,3-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.373642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7042806
• LogD (pH = 7.4): 3.7124486
• Log P: 3.712554
• 摩尔折射率: 126.1292 cm^3
• 极化性: 39.07794 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4