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

• ChemBase编号: 564588
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(no1)Cc1sccc1)C
• Canonical SMILES: Cc1cc(NCc2onc(n2)Cc2cccs2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H18N6OS/c1-10-7-15(23-17(19-10)11(2)12(3)21-23)18-9-16-20-14(22-24-16)8-13-5-4-6-25-13/h4-7,18H,8-9H2,1-3H3
• InChIKey: YVXBLYUFDXYHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-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): 3.1191416
• LogD (pH = 7.4): 3.1194623
• Log P: 3.1194663
• 摩尔折射率: 108.2368 cm^3
• 极化性: 35.414642 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: 2.76
• LOG S: -4.14
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5