2-butyl-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2,5-dihydro-1H-pyrrole

• ChemBase编号: 409710
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c12n(ncc1CN1C(C=CC1)CCCC)c(cc(n2)C)C
• Canonical SMILES: CCCCC1C=CCN1Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H24N4/c1-4-5-7-16-8-6-9-20(16)12-15-11-18-21-14(3)10-13(2)19-17(15)21/h6,8,10-11,16H,4-5,7,9,12H2,1-3H3
• InChIKey: KLXOGJFQBUVYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-butyl-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2,5-dihydropyrrole
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5002161
• LogD (pH = 7.4): 2.2740605
• Log P: 3.1092265
• 摩尔折射率: 98.5519 cm^3
• 极化性: 33.050064 Å^3
• 极化表面积: 33.43 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: 3.15
• LOG S: -2.96
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 5