N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 321560
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(no1)Cc1ccccc1)CC
• Canonical SMILES: CCc1cc(NCCc2onc(n2)Cc2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H24N6O/c1-4-17-13-19(27-21(23-17)14(2)15(3)25-27)22-11-10-20-24-18(26-28-20)12-16-8-6-5-7-9-16/h5-9,13,22H,4,10-12H2,1-3H3
• InChIKey: VDYVJSFWCSWFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0477967
• LogD (pH = 7.4): 4.0481153
• Log P: 4.048119
• 摩尔折射率: 120.6732 cm^3
• 极化性: 40.313526 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.28
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 7