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

• ChemBase编号: 325198
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(nc(c(c1C)CC)C)CCNc1c2c(onc2C)ncn1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H20N6O/c1-5-12-9(2)19-21(11(12)4)7-6-16-14-13-10(3)20-22-15(13)18-8-17-14/h8H,5-7H2,1-4H3,(H,16,17,18)
• InChIKey: JMUSULQXGRAXJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.676258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5104034
• LogD (pH = 7.4): 1.5176364
• Log P: 1.517729
• 摩尔折射率: 97.9192 cm^3
• 极化性: 31.44048 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: 2.27
• LOG S: -4.17
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5