2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)ethan-1-ol

• ChemBase编号: 680941
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n12c(nc(cc1N(CCO)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: OCCN(c1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C17H20N4O/c1-12-13(2)19-21-16(20(3)9-10-22)11-15(18-17(12)21)14-7-5-4-6-8-14/h4-8,11,22H,9-10H2,1-3H3
• InChIKey: DIJZVGVBABLLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)ethanol
• 别名: 2-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8378026
• LogD (pH = 7.4): 2.8380692
• Log P: 2.8380728
• 摩尔折射率: 98.1447 cm^3
• 极化性: 34.151745 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.84
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4