N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 390526
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n12c(cc(nc1ccn2)CC)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CCc1cc(N(CCc2noc(n2)C2CC2)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6O/c1-3-12-10-15(22-14(18-12)6-8-17-22)21(2)9-7-13-19-16(23-20-13)11-4-5-11/h6,8,10-11H,3-5,7,9H2,1-2H3
• InChIKey: OMQPPZVEKAXDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-ethyl-N-methylpyrazolo[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): 2.9024076
• LogD (pH = 7.4): 2.902455
• Log P: 2.9024558
• 摩尔折射率: 97.9526 cm^3
• 极化性: 32.027557 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 1.45
• LOG S: -2.72
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6