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

• ChemBase编号: 849922
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1nnc(o1)CC)C)C
• Canonical SMILES: CCc1nnc(o1)CN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C15H20N6O/c1-6-12-17-18-13(22-12)8-20(5)14-7-9(2)16-15-10(3)11(4)19-21(14)15/h7H,6,8H2,1-5H3
• InChIKey: CYNFEFIFCOFQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2288293
• LogD (pH = 7.4): 1.229145
• Log P: 1.2291491
• 摩尔折射率: 95.6125 cm^3
• 极化性: 30.831732 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.18
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4