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

• ChemBase编号: 489374
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n12c(nc(cc1NCc1ccc(c3nc(on3)C)cc1)C)cc(n2)C
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C18H18N6O/c1-11-8-16(24-17(20-11)9-12(2)22-24)19-10-14-4-6-15(7-5-14)18-21-13(3)25-23-18/h4-9,19H,10H2,1-3H3
• InChIKey: HGQMMNMXRUYOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-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): 2.7870162
• LogD (pH = 7.4): 2.7873967
• Log P: 2.7874017
• 摩尔折射率: 117.4842 cm^3
• 极化性: 35.628487 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: 3.19
• LOG S: -4.36
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4