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

• ChemBase编号: 341036
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1c2c(C[C@@H]1O)cccc2)c1ccncc1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nc(nc3c1cnn3C)c1ccncc1)cccc2
• InChI: InChI=1S/C20H18N6O/c1-26-20-15(11-22-26)19(24-18(25-20)12-6-8-21-9-7-12)23-17-14-5-3-2-4-13(14)10-16(17)27/h2-9,11,16-17,27H,10H2,1H3,(H,23,24,25)/t16-,17+/m0/s1
• InChIKey: FXZQTRFVHSOYNN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.324317
• LogD (pH = 7.4): 2.3263853
• Log P: 2.3264117
• 摩尔折射率: 125.2224 cm^3
• 极化性: 39.396164 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: 0.71
• LOG S: -2.42
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3