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

• ChemBase编号: 467873
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc(no1)c1ncccc1)CC
• Canonical SMILES: CCc1cc(NCc2onc(c2)c2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H20N6O/c1-4-14-9-18(25-19(22-14)12(2)13(3)23-25)21-11-15-10-17(24-26-15)16-7-5-6-8-20-16/h5-10,21H,4,11H2,1-3H3
• InChIKey: URVFYCOJAXZRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(3-pyridin-2-ylisoxazol-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: 1
• LogD (pH = 5.5): 2.9016848
• LogD (pH = 7.4): 2.9020085
• Log P: 2.9020126
• 摩尔折射率: 110.2392 cm^3
• 极化性: 38.126724 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5