1-(2-methoxyethyl)-4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 313478
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1CN(C(=O)C1)CCOC)C
• Canonical SMILES: COCCN1CC(CC1=O)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O2/c1-11-7-15(22-17(19-11)12(2)13(3)20-22)18-9-14-8-16(23)21(10-14)5-6-24-4/h7,14,18H,5-6,8-10H2,1-4H3
• InChIKey: SYAJEOGCWOAPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.076392956
• LogD (pH = 7.4): 0.0767186
• Log P: 0.07672275
• 摩尔折射率: 103.6832 cm^3
• 极化性: 34.739986 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: 1.25
• LOG S: -2.68
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6