[(1R,2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentyl]methanol

• ChemBase编号: 727424
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1[C@H](CO)CCC1)CC
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H24N4O/c1-4-13-8-15(18-14-7-5-6-12(14)9-21)20-16(17-13)10(2)11(3)19-20/h8,12,14,18,21H,4-7,9H2,1-3H3/t12-,14-/m0/s1
• InChIKey: BKIHZVFZVJWAAU-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentyl]methanol
• IUPAC传统名: [(1R,2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentyl]methanol
• 别名: {(1R*,2S*)-2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl}methanol

理论计算性质

JChem

• Acid pKa: 15.422301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0159717
• LogD (pH = 7.4): 2.016288
• Log P: 2.016292
• 摩尔折射率: 94.7865 cm^3
• 极化性: 31.589989 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.65
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 4