(1r,4r)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclohexan-1-ol

• ChemBase编号: 842342
• 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]1CC[C@H](CC1)O)CC
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@H](CC2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N4O/c1-4-12-9-15(17-13-5-7-14(21)8-6-13)20-16(18-12)10(2)11(3)19-20/h9,13-14,17,21H,4-8H2,1-3H3/t13-,14-
• InChIKey: SGDXOBBFGZXKGH-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclohexan-1-ol
• 别名: trans-4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1039703
• LogD (pH = 7.4): 2.1042874
• Log P: 2.1042914
• 摩尔折射率: 94.7555 cm^3
• 极化性: 31.589996 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: 2.81
• LOG S: -3.7
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3