3,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 333940
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(c(nc(n1)C)NC(c1cn(nc1)C)CC)c(no2)C
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H18N6O/c1-5-11(10-6-15-20(4)7-10)18-13-12-8(2)19-21-14(12)17-9(3)16-13/h6-7,11H,5H2,1-4H3,(H,16,17,18)
• InChIKey: HTAHYBANWOIOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[1-(1-methylpyrazol-4-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.631062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8228892
• LogD (pH = 7.4): 1.8231118
• Log P: 1.8231146
• 摩尔折射率: 92.6266 cm^3
• 极化性: 29.755106 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: 0.83
• LOG S: -3.28
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4