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

• ChemBase编号: 522963
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(no1)c1ncccc1)C
• Canonical SMILES: Cc1cc(NCc2onc(n2)c2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H17N7O/c1-10-8-14(24-17(20-10)11(2)12(3)22-24)19-9-15-21-16(23-25-15)13-6-4-5-7-18-13/h4-8,19H,9H2,1-3H3
• InChIKey: GTKQAGWQLHLENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[3-(pyridin-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-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[(3-pyridin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3986123
• LogD (pH = 7.4): 2.3989332
• Log P: 2.3989372
• 摩尔折射率: 114.8828 cm^3
• 极化性: 34.760708 Å^3
• 极化表面积: 94.03 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.63
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4