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

• ChemBase编号: 793172
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n12c(nc(cc1NC(c1nnc(o1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1nnc(o1)C)C)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-11-9-16-20-15(14-7-5-4-6-8-14)10-17(24(16)23-11)19-12(2)18-22-21-13(3)25-18/h4-10,12,19H,1-3H3
• InChIKey: DJMHPRIHBMYXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-phenylpyrazolo[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): 1.8500745
• LogD (pH = 7.4): 1.8503919
• Log P: 1.8503959
• 摩尔折射率: 106.3762 cm^3
• 极化性: 36.37675 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: 2.55
• LOG S: -3.82
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4