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

• ChemBase编号: 387152
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12nc(oc1ncnc2NC(Cn1nc(cc1C)C)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C14H18N6O/c1-8-5-10(3)20(19-8)6-9(2)17-13-12-14(16-7-15-13)21-11(4)18-12/h5,7,9H,6H2,1-4H3,(H,15,16,17)
• InChIKey: NIGHEUYROSGMPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.174213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9279881
• LogD (pH = 7.4): 0.9311643
• Log P: 0.9312049
• 摩尔折射率: 91.4404 cm^3
• 极化性: 29.679321 Å^3
• 极化表面积: 81.66 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: 1.58
• LOG S: -2.64
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4