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

• ChemBase编号: 538325
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(nc(cc1N[C@@H]1CC[C@H](CC1)O)c1ccccc1)cc(n2)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-13-11-18-21-17(14-5-3-2-4-6-14)12-19(23(18)22-13)20-15-7-9-16(24)10-8-15/h2-6,11-12,15-16,20,24H,7-10H2,1H3/t15-,16-
• InChIKey: ROWBXECNKKOVNL-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.7917154
• LogD (pH = 7.4): 2.7920356
• Log P: 2.7920396
• 摩尔折射率: 105.2601 cm^3
• 极化性: 37.189293 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
• Acid pKa: 15.256571
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 3.18
• LOG S: -4.27
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3