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

• ChemBase编号: 751179
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: n12c(nc(cc1NCc1nc(on1)c1ccccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCc2noc(n2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C16H14N6O/c1-11-9-15(22-14(19-11)7-8-18-22)17-10-13-20-16(23-21-13)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
• InChIKey: CDSKVDKELVLRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-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: 1
• LogD (pH = 5.5): 2.545007
• LogD (pH = 7.4): 2.5450559
• Log P: 2.5450563
• 摩尔折射率: 107.6532 cm^3
• 极化性: 32.11259 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: 2.57
• LOG S: -3.63
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4