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

• ChemBase编号: 336573
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(no1)c1ncccn1)C
• Canonical SMILES: Cc1cc(NCc2onc(n2)c2ncccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H16N8O/c1-9-7-12(24-16(20-9)10(2)11(3)22-24)19-8-13-21-15(23-25-13)14-17-5-4-6-18-14/h4-7,19H,8H2,1-3H3
• InChIKey: WQZRYGONZGBYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-{[3-(2-pyrimidinyl)-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): 2.018121
• LogD (pH = 7.4): 2.018442
• Log P: 2.018446
• 摩尔折射率: 124.3509 cm^3
• 极化性: 33.259342 Å^3
• 极化表面积: 106.92 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: 7
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.03
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 4