5-ethyl-2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 761350
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nocc1)CC
• Canonical SMILES: CCc1cc(NCc2ccon2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H17N5O/c1-4-11-7-13(15-8-12-5-6-20-18-12)19-14(16-11)9(2)10(3)17-19/h5-7,15H,4,8H2,1-3H3
• InChIKey: MELWZAMNGQQCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-(isoxazol-3-ylmethyl)-2,3-dimethylpyrazolo[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): 1.8619103
• LogD (pH = 7.4): 1.8622258
• Log P: 1.8622297
• 摩尔折射率: 87.6042 cm^3
• 极化性: 28.085749 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.87
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4