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

• ChemBase编号: 497967
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(C(=O)N(C)C)c1ccccc1)C
• Canonical SMILES: Cc1cc(NC(C(=O)N(C)C)c2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N5O/c1-12-11-16(24-18(20-12)13(2)14(3)22-24)21-17(19(25)23(4)5)15-9-7-6-8-10-15/h6-11,17,21H,1-5H3
• InChIKey: CGLAZNIOODWTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• IUPAC传统名: N,N-dimethyl-2-phenyl-2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• 别名: N,N-dimethyl-2-phenyl-2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 18.019238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.045704
• LogD (pH = 7.4): 2.0460217
• Log P: 2.0460258
• 摩尔折射率: 109.503 cm^3
• 极化性: 36.971 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: 2.46
• LOG S: -3.76
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4