2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(2-methoxyphenyl)ethan-1-ol

• ChemBase编号: 497311
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12nc(nc(c1cnn2C)NCC(c1c(OC)cccc1)O)C1CCCC1
• Canonical SMILES: COc1ccccc1C(CNc1nc(nc2c1cnn2C)C1CCCC1)O
• InChI: InChI=1S/C20H25N5O2/c1-25-20-15(11-22-25)19(23-18(24-20)13-7-3-4-8-13)21-12-16(26)14-9-5-6-10-17(14)27-2/h5-6,9-11,13,16,26H,3-4,7-8,12H2,1-2H3,(H,21,23,24)
• InChIKey: LFGBZVAHZFDKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(2-methoxyphenyl)ethan-1-ol
• IUPAC传统名: 2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(2-methoxyphenyl)ethanol
• 别名: 2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2-methoxyphenyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.861254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9837143
• LogD (pH = 7.4): 2.9838314
• Log P: 2.9838328
• 摩尔折射率: 116.6772 cm^3
• 极化性: 39.900837 Å^3
• 极化表面积: 85.09 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: 2
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6