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

• ChemBase编号: 446613
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCC(=O)N
• Canonical SMILES: NC(=O)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-10-11(2)20-21-15(18-9-14(17)22)8-13(19-16(10)21)12-6-4-3-5-7-12/h3-8,18H,9H2,1-2H3,(H2,17,22)
• InChIKey: SHNPWHUHGFHWPF-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}amino)acetamide
• IUPAC传统名: 2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• 别名: N~2~-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.861393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.563678
• LogD (pH = 7.4): 1.5639462
• Log P: 1.5639497
• 摩尔折射率: 95.5244 cm^3
• 极化性: 32.886032 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: 2.38
• LOG S: -3.39
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4