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

• ChemBase编号: 717441
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(nc(nc2NCCn2nc(c(c2C)CC)C)C)oc(n1)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C16H22N6O/c1-6-13-9(2)21-22(10(13)3)8-7-17-15-14-16(19-11(4)18-15)23-12(5)20-14/h6-8H2,1-5H3,(H,17,18,19)
• InChIKey: IKXUSXDLVJSZSI-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]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.884944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.194378
• LogD (pH = 7.4): 2.1968868
• Log P: 2.1969187
• 摩尔折射率: 101.2882 cm^3
• 极化性: 33.197414 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: -3.6
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5