1-ethyl-4-{[methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 747166
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(cnn1cc(cn2)CN(CC1CN(C(=O)C1)CC)C)c1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-3-25-14-16(9-20(25)27)12-24(2)13-17-10-22-21-19(11-23-26(21)15-17)18-7-5-4-6-8-18/h4-8,10-11,15-16H,3,9,12-14H2,1-2H3
• InChIKey: GTBDDLUKJVXDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({methyl[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0909673
• LogD (pH = 7.4): 0.66988564
• Log P: 1.7308974
• 摩尔折射率: 117.3959 cm^3
• 极化性: 41.93249 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6