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

• ChemBase编号: 666318
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12c(cc(nc1ccn2)CCC)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CCCc1cc(N(CCc2noc(n2)C(C)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H24N6O/c1-5-6-13-11-16(23-15(19-13)7-9-18-23)22(4)10-8-14-20-17(12(2)3)24-21-14/h7,9,11-12H,5-6,8,10H2,1-4H3
• InChIKey: HMJXYBNGRYBOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7930815
• LogD (pH = 7.4): 3.7931287
• Log P: 3.7931292
• 摩尔折射率: 104.3558 cm^3
• 极化性: 34.581337 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.05
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7