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

• ChemBase编号: 644966
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1nc(no1)c1ncccc1)C)CC
• Canonical SMILES: CCc1cc(NC(c2onc(n2)c2ccccn2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H21N7O/c1-5-14-10-16(26-18(22-14)11(2)12(3)24-26)21-13(4)19-23-17(25-27-19)15-8-6-7-9-20-15/h6-10,13,21H,5H2,1-4H3
• InChIKey: DRNQKEWRXGMAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-{1-[3-(2-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): 3.5720854
• LogD (pH = 7.4): 3.572399
• Log P: 3.572403
• 摩尔折射率: 124.0036 cm^3
• 极化性: 38.434982 Å^3
• 极化表面积: 94.03 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: 1
• Log P: 3.2
• LOG S: -4.58
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5