3-{[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol

• ChemBase编号: 572272
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(Cc2cc(O)ccc2)CC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C21H27N5O/c1-14-11-20(26-21(22-14)15(2)16(3)24-26)23-18-7-9-25(10-8-18)13-17-5-4-6-19(27)12-17/h4-6,11-12,18,23,27H,7-10,13H2,1-3H3
• InChIKey: QDADEHQRYGTPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• 别名: 3-({4-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.444081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.094363675
• LogD (pH = 7.4): 1.6708386
• Log P: 2.244817
• 摩尔折射率: 119.4895 cm^3
• 极化性: 40.84979 Å^3
• 极化表面积: 65.69 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -2.94
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 4