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

• ChemBase编号: 502781
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCc1cc(NCc2noc(n2)C2CCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6O/c1-4-13-8-15(23-16(19-13)10(2)11(3)21-23)18-9-14-20-17(24-22-14)12-6-5-7-12/h8,12,18H,4-7,9H2,1-3H3
• InChIKey: VBLKNKSJTZJTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.1863391
• LogD (pH = 7.4): 3.1866539
• Log P: 3.186658
• 摩尔折射率: 103.2521 cm^3
• 极化性: 33.781097 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.95
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5