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

• ChemBase编号: 583539
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CCc1cc(N(Cc2onc(n2)c2ccncc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H17N7O/c1-3-13-10-16(24-14(20-13)6-9-19-24)23(2)11-15-21-17(22-25-15)12-4-7-18-8-5-12/h4-10H,3,11H2,1-2H3
• InChIKey: OIZWWMVCWHNEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-methyl-N-{[3-(4-pyridinyl)-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: 0
• LogD (pH = 5.5): 2.6054556
• LogD (pH = 7.4): 2.6060433
• Log P: 2.6060507
• 摩尔折射率: 114.4838 cm^3
• 极化性: 34.907845 Å^3
• 极化表面积: 85.24 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.71
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5