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

• ChemBase编号: 342330
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n12c(nc(cc1NCc1nc(on1)C1CCCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C16H20N6O/c1-10-7-14(22-15(18-10)8-11(2)20-22)17-9-13-19-16(23-21-13)12-5-3-4-6-12/h7-8,12,17H,3-6,9H2,1-2H3
• InChIKey: XZWOTYYZJRMQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,5-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): 2.4577363
• LogD (pH = 7.4): 2.4581153
• Log P: 2.4581203
• 摩尔折射率: 98.185 cm^3
• 极化性: 32.025955 Å^3
• 极化表面积: 81.14 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: 1
• Log P: 2.34
• LOG S: -3.48
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4