N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 595820
• 分子式: C17H20FN5S
• 平均质量: 345.4376032
• 单一同位素质量: 345.14234489
• SMILES: c12c(c(nc(n1)C)NCCCSCc1c(F)cccc1)cnn2C
• Canonical SMILES: Cc1nc(NCCCSCc2ccccc2F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H20FN5S/c1-12-21-16(14-10-20-23(2)17(14)22-12)19-8-5-9-24-11-13-6-3-4-7-15(13)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,21,22)
• InChIKey: NYHDKBWYZSBBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.558243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.252144
• LogD (pH = 7.4): 3.2524567
• Log P: 3.2524605
• 摩尔折射率: 109.7532 cm^3
• 极化性: 36.5304 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.04
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7