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

• ChemBase编号: 493488
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(c1ccc(cc1)O)O)C
• Canonical SMILES: Oc1ccc(cc1)C(CNc1cc(C)nc2n1nc(c2C)C)O
• InChI: InChI=1S/C17H20N4O2/c1-10-8-16(21-17(19-10)11(2)12(3)20-21)18-9-15(23)13-4-6-14(22)7-5-13/h4-8,15,18,22-23H,9H2,1-3H3
• InChIKey: PMPIDEWZXAQDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7814032
• LogD (pH = 7.4): 1.7781264
• Log P: 1.7817763
• 摩尔折射率: 100.0009 cm^3
• 极化性: 33.308563 Å^3
• 极化表面积: 82.68 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: 3
• Log P: 2.28
• LOG S: -2.85
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 4