1-(2-methoxyethyl)-4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one

• ChemBase编号: 788180
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nc(cc1NC1CC(=O)N(C1)CCOC)c1ccccc1)cc(n2)C
• Canonical SMILES: COCCN1CC(CC1=O)Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-10-18-22-17(15-6-4-3-5-7-15)12-19(25(18)23-14)21-16-11-20(26)24(13-16)8-9-27-2/h3-7,10,12,16,21H,8-9,11,13H2,1-2H3
• InChIKey: JHBYBSZYCMJQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5758364
• LogD (pH = 7.4): 1.5761558
• Log P: 1.5761598
• 摩尔折射率: 113.7207 cm^3
• 极化性: 40.294407 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6