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

• ChemBase编号: 755379
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12nc(nc(c1cnn2C)NCc1c(cc(cc1)OC)OC)C1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-25-20-16(12-22-25)19(23-18(24-20)13-6-4-5-7-13)21-11-14-8-9-15(26-2)10-17(14)27-3/h8-10,12-13H,4-7,11H2,1-3H3,(H,21,23,24)
• InChIKey: YCLLUEJISOFNDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.563118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4188695
• LogD (pH = 7.4): 3.418982
• Log P: 3.4189835
• 摩尔折射率: 117.1779 cm^3
• 极化性: 39.95879 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.52
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6