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

• ChemBase编号: 542402
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n12c(nc(cc1NCc1ccc(c3nc(on3)C)cc1)C)ccn2
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C17H16N6O/c1-11-9-16(23-15(20-11)7-8-19-23)18-10-13-3-5-14(6-4-13)17-21-12(2)24-22-17/h3-9,18H,10H2,1-2H3
• InChIKey: MAEULWFCABKXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]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): 2.5866237
• LogD (pH = 7.4): 2.5866733
• Log P: 2.5866737
• 摩尔折射率: 112.8927 cm^3
• 极化性: 33.86834 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: 2.73
• LOG S: -3.87
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4