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

• ChemBase编号: 770336
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n12c(nc(cc1NCc1nc(on1)Cc1sccc1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2noc(n2)Cc2cccs2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H18N6OS/c1-11(2)13-9-16(23-15(20-13)5-6-19-23)18-10-14-21-17(24-22-14)8-12-4-3-7-25-12/h3-7,9,11,18H,8,10H2,1-2H3
• InChIKey: ZFRMJUSTWDSKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-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): 3.6045175
• LogD (pH = 7.4): 3.6045625
• Log P: 3.604563
• 摩尔折射率: 107.8055 cm^3
• 极化性: 35.568645 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6