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

• ChemBase编号: 685610
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: Cc1cc(N(Cc2onc(n2)c2ccccc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H16N6O/c1-12-10-16(23-14(19-12)8-9-18-23)22(2)11-15-20-17(21-24-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: NLLHVURQHVBQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[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): 3.1908
• LogD (pH = 7.4): 3.1908474
• Log P: 3.1908479
• 摩尔折射率: 112.0138 cm^3
• 极化性: 33.949604 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 3.15
• LOG S: -4.23
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4