N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 320553
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(no1)C1CCCCC1)C
• Canonical SMILES: Cc1cc(NCc2onc(n2)C2CCCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6O/c1-11-9-15(24-18(20-11)12(2)13(3)22-24)19-10-16-21-17(23-25-16)14-7-5-4-6-8-14/h9,14,19H,4-8,10H2,1-3H3
• InChIKey: CNLMULPUVFIRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,5-trimethylpyrazolo[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): 3.3778415
• LogD (pH = 7.4): 3.3781621
• Log P: 3.3781664
• 摩尔折射率: 107.8272 cm^3
• 极化性: 35.61609 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.55
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4