5-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylpyrrolidin-2-one

• ChemBase编号: 396939
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCC1N(C(=O)CC1)C
• Canonical SMILES: CN1C(CCC1=O)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-13-14(2)23-25-18(21-12-16-9-10-19(26)24(16)3)11-17(22-20(13)25)15-7-5-4-6-8-15/h4-8,11,16,21H,9-10,12H2,1-3H3
• InChIKey: FUAXIJVCTZGWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylpyrrolidin-2-one
• IUPAC传统名: 5-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylpyrrolidin-2-one
• 别名: 5-{[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1-methyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.424944
• LogD (pH = 7.4): 2.4252145
• Log P: 2.4252179
• 摩尔折射率: 112.4734 cm^3
• 极化性: 39.52865 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: 2.52
• LOG S: -3.9
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4