2-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 829875
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12nc(oc1ncnc2NCCc1cn(nc1)c1ccccc1)C
• Canonical SMILES: Cc1oc2c(n1)c(NCCc1cnn(c1)c1ccccc1)ncn2
• InChI: InChI=1S/C17H16N6O/c1-12-22-15-16(19-11-20-17(15)24-12)18-8-7-13-9-21-23(10-13)14-5-3-2-4-6-14/h2-6,9-11H,7-8H2,1H3,(H,18,19,20)
• InChIKey: HEYOMBNYLCCGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.36444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0527515
• LogD (pH = 7.4): 2.0530663
• Log P: 2.0530703
• 摩尔折射率: 92.0173 cm^3
• 极化性: 34.560417 Å^3
• 极化表面积: 81.66 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: 2.47
• LOG S: -3.64
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5