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

• ChemBase编号: 595320
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: n12c(nc(cc1NCc1nc(no1)Cc1sccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCc2onc(n2)Cc2cccs2)n2c(n1)ccn2
• InChI: InChI=1S/C15H14N6OS/c1-10-7-14(21-13(18-10)4-5-17-21)16-9-15-19-12(20-22-15)8-11-3-2-6-23-11/h2-7,16H,8-9H2,1H3
• InChIKey: HXBUQKPJZRLSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{[3-(2-thienylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4188824
• LogD (pH = 7.4): 2.418931
• Log P: 2.4189317
• 摩尔折射率: 98.6041 cm^3
• 极化性: 31.907892 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.15
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5