5-(propan-2-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 794219
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: n12c(nc(cc1NCc1nc(no1)c1ncccn1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2onc(n2)c2ncccn2)n2c(n1)ccn2)C
• InChI: InChI=1S/C16H16N8O/c1-10(2)11-8-13(24-12(21-11)4-7-20-24)19-9-14-22-16(23-25-14)15-17-5-3-6-18-15/h3-8,10,19H,9H2,1-2H3
• InChIKey: VKHRQDKKFMDMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.503497
• LogD (pH = 7.4): 2.5035422
• Log P: 2.5035427
• 摩尔折射率: 123.9196 cm^3
• 极化性: 33.4125 Å^3
• 极化表面积: 106.92 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.99
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 5