2,3,5-trimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 784478
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNc1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H23N5O/c1-10(2)6-14-8-15(23-21-14)9-18-16-7-11(3)19-17-12(4)13(5)20-22(16)17/h7-8,10,18H,6,9H2,1-5H3
• InChIKey: OYTVINGQXAFLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5633886
• LogD (pH = 7.4): 2.5637128
• Log P: 2.563717
• 摩尔折射率: 101.745 cm^3
• 极化性: 33.51719 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.32
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5