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

• ChemBase编号: 648795
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(nc(cc1N(CC1CN(C(=O)C1)CC)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-4-25-14-16(11-21(25)27)13-24(3)20-12-18(17-8-6-5-7-9-17)22-19-10-15(2)23-26(19)20/h5-10,12,16H,4,11,13-14H2,1-3H3
• InChIKey: NDNZBRGVJGEEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[methyl(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)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): 2.5037346
• LogD (pH = 7.4): 2.504052
• Log P: 2.504056
• 摩尔折射率: 116.7546 cm^3
• 极化性: 41.45449 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.34
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5