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

• ChemBase编号: 315745
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12n(ncc1CN(CC(c1cc(O)ccc1)O)CC)c(cc(n2)C)C
• Canonical SMILES: CCN(Cc1cnn2c1nc(C)cc2C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H24N4O2/c1-4-22(12-18(25)15-6-5-7-17(24)9-15)11-16-10-20-23-14(3)8-13(2)21-19(16)23/h5-10,18,24-25H,4,11-12H2,1-3H3
• InChIKey: XSQGOPWGSBNXBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.393345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58494455
• LogD (pH = 7.4): 1.1844279
• Log P: 1.8501229
• 摩尔折射率: 109.3621 cm^3
• 极化性: 37.455414 Å^3
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.05
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6