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

• ChemBase编号: 755105
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1nc(no1)C1CC1)C)CC
• Canonical SMILES: CCc1cc(NC(c2onc(n2)C2CC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6O/c1-5-13-8-14(23-16(19-13)9(2)10(3)21-23)18-11(4)17-20-15(22-24-17)12-6-7-12/h8,11-12,18H,5-7H2,1-4H3
• InChIKey: ACNZAGRFXMTAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[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): 3.290597
• LogD (pH = 7.4): 3.2909105
• Log P: 3.2909145
• 摩尔折射率: 103.145 cm^3
• 极化性: 33.780483 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: 2.16
• LOG S: -3.42
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5