(1R,2S)-1-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 670224
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1c2c(C[C@@H]1O)cccc2)C1CCCC1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nc(nc3c1cnn3C)C1CCCC1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-25-20-15(11-21-25)19(23-18(24-20)12-6-2-3-7-12)22-17-14-9-5-4-8-13(14)10-16(17)26/h4-5,8-9,11-12,16-17,26H,2-3,6-7,10H2,1H3,(H,22,23,24)/t16-,17+/m0/s1
• InChIKey: CAWAMKNABNFAIK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.32942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2724128
• LogD (pH = 7.4): 3.2725134
• Log P: 3.2725148
• 摩尔折射率: 113.1938 cm^3
• 极化性: 38.41566 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.67
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3