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

• ChemBase编号: 541804
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c12nc(nc(c1cnn2C)NCCOc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)OCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H22FN5O/c1-25-19-16(12-22-25)18(23-17(24-19)13-4-2-3-5-13)21-10-11-26-15-8-6-14(20)7-9-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23,24)
• InChIKey: NSHVJJLMZBEBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.876934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8308048
• LogD (pH = 7.4): 3.8309233
• Log P: 3.8309247
• 摩尔折射率: 110.4075 cm^3
• 极化性: 37.112858 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.74
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6