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

• ChemBase编号: 856347
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n12c(nc(cc1NCc1nnc(o1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1nnc(o1)C)c1ccccc1
• InChI: InChI=1S/C17H16N6O/c1-11-8-16-19-14(13-6-4-3-5-7-13)9-15(23(16)22-11)18-10-17-21-20-12(2)24-17/h3-9,18H,10H2,1-2H3
• InChIKey: WUIOUGGPQLZPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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): 1.2813095
• LogD (pH = 7.4): 1.2816275
• Log P: 1.2816316
• 摩尔折射率: 101.8823 cm^3
• 极化性: 34.53557 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: 2.2
• LOG S: -3.42
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4