(1R,2S)-1-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 864092
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n12c(nc(cc1N[C@@H]1c3c(C[C@@H]1O)cccc3)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N[C@H]1[C@@H](O)Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-14-11-20-23-18(15-7-3-2-4-8-15)13-21(26(20)25-14)24-22-17-10-6-5-9-16(17)12-19(22)27/h2-11,13,19,22,24,27H,12H2,1H3/t19-,22+/m0/s1
• InChIKey: IGCSXTTVCKUMDD-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.3592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5729597
• LogD (pH = 7.4): 3.5732772
• Log P: 3.5732813
• 摩尔折射率: 116.1313 cm^3
• 极化性: 41.191498 Å^3
• 极化表面积: 62.45 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: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.98
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3