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

• ChemBase编号: 423593
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C16H17N5O/c1-17-15(22)11-20(2)16-10-13(12-6-4-3-5-7-12)19-14-8-9-18-21(14)16/h3-10H,11H2,1-2H3,(H,17,22)
• InChIKey: SKYRUGWMYCTVLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7780619
• LogD (pH = 7.4): 1.7780994
• Log P: 1.7780999
• 摩尔折射率: 95.0232 cm^3
• 极化性: 33.048332 Å^3
• 极化表面积: 62.53 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: 1.18
• LOG S: -2.36
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4