3-{2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 769335
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12n(ncc1CN1C(CCc3cc(O)ccc3)CCCC1)c(cc(n2)C)C
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C22H28N4O/c1-16-12-17(2)26-22(24-16)19(14-23-26)15-25-11-4-3-7-20(25)10-9-18-6-5-8-21(27)13-18/h5-6,8,12-14,20,27H,3-4,7,9-11,15H2,1-2H3
• InChIKey: BYKFZVOATGLZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 3-{2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-2-yl]ethyl}phenol
• 别名: 3-(2-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-2-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.126569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87042946
• LogD (pH = 7.4): 2.526069
• Log P: 3.7240033
• 摩尔折射率: 119.8192 cm^3
• 极化性: 41.567772 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.29
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5