(1R,2R)-2-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylcyclohexan-1-ol

• ChemBase编号: 675544
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(nc(cc1NC[C@@H]1[C@@](O)(C)CCCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC[C@H]1CCCC[C@@]1(C)O)C
• InChI: InChI=1S/C16H24N4O/c1-11-8-14(20-15(18-11)9-12(2)19-20)17-10-13-6-4-5-7-16(13,3)21/h8-9,13,17,21H,4-7,10H2,1-3H3/t13-,16-/m1/s1
• InChIKey: XUSNYBQZTXAPBY-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylcyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylcyclohexan-1-ol
• 别名: (1R*,2R*)-2-{[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1-methylcyclohexanol

理论计算性质

JChem

• Acid pKa: 14.750449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5270919
• LogD (pH = 7.4): 1.5274754
• Log P: 1.5274802
• 摩尔折射率: 94.3576 cm^3
• 极化性: 31.670654 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: 2.87
• LOG S: -3.75
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3