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

• ChemBase编号: 778196
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1c2c(C[C@@H]1O)cccc2)CC
• Canonical SMILES: CCc1cc(N[C@H]2[C@@H](O)Cc3c2cccc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H22N4O/c1-4-14-10-17(23-19(20-14)11(2)12(3)22-23)21-18-15-8-6-5-7-13(15)9-16(18)24/h5-8,10,16,18,21,24H,4,9H2,1-3H3/t16-,18+/m0/s1
• InChIKey: ZAYRIWHORPSTFG-FUHWJXTLSA-N

名称和登记号

名称

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

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): 2.8852153
• LogD (pH = 7.4): 2.885529
• Log P: 2.885533
• 摩尔折射率: 105.6267 cm^3
• 极化性: 35.573265 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: 3.37
• LOG S: -4.43
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3