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

• ChemBase编号: 612471
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12c(c(nc(n1)c1ncccc1)N[C@@H]1c3c(C[C@@H]1O)cccc3)c(nn2C)C
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nc(nc3c1c(C)nn3C)c1ccccn1)cccc2
• InChI: InChI=1S/C21H20N6O/c1-12-17-20(23-18-14-8-4-3-7-13(14)11-16(18)28)24-19(15-9-5-6-10-22-15)25-21(17)27(2)26-12/h3-10,16,18,28H,11H2,1-2H3,(H,23,24,25)/t16-,18+/m0/s1
• InChIKey: ULIYRXNRTCTRLA-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9141188
• LogD (pH = 7.4): 2.914251
• Log P: 2.9142528
• 摩尔折射率: 129.4419 cm^3
• 极化性: 41.16802 Å^3
• 极化表面积: 88.75 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3