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

• ChemBase编号: 865309
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: Cc1cc(NC(c2onc(n2)c2cccnc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H15N7O/c1-10-8-14(23-13(19-10)5-7-18-23)20-11(2)16-21-15(22-24-16)12-4-3-6-17-9-12/h3-9,11,20H,1-2H3
• InChIKey: LJWYCRFQFJPPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}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): 1.8299623
• LogD (pH = 7.4): 1.8357112
• Log P: 1.8357852
• 摩尔折射率: 110.116 cm^3
• 极化性: 33.073338 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: 2.17
• LOG S: -3.4
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4