2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide

• ChemBase编号: 622580
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n12c(nc(cc1NCC(=O)N)c1ccccc1)cc(n2)C
• Canonical SMILES: NC(=O)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C15H15N5O/c1-10-7-15-18-12(11-5-3-2-4-6-11)8-14(20(15)19-10)17-9-13(16)21/h2-8,17H,9H2,1H3,(H2,16,21)
• InChIKey: PWPYGESWFWZYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• IUPAC传统名: 2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• 别名: N~2~-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.805629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0502063
• LogD (pH = 7.4): 1.0505242
• Log P: 1.0505283
• 摩尔折射率: 90.4832 cm^3
• 极化性: 31.124237 Å^3
• 极化表面积: 85.31 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: 2
• Log P: 1.92
• LOG S: -2.89
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4