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

• ChemBase编号: 580986
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: c12nc(nc(c1cnn2C)NCc1c(c(ccc1F)OC)F)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1F)CNc1nc(nc2c1cnn2C)C1CCCC1)F
• InChI: InChI=1S/C19H21F2N5O/c1-26-19-13(10-23-26)18(24-17(25-19)11-5-3-4-6-11)22-9-12-14(20)7-8-15(27-2)16(12)21/h7-8,10-11H,3-6,9H2,1-2H3,(H,22,24,25)
• InChIKey: JIAGNYIMWUPMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.366219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.908895
• LogD (pH = 7.4): 3.9090075
• Log P: 3.909009
• 摩尔折射率: 111.1475 cm^3
• 极化性: 36.824806 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.84
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5