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

• ChemBase编号: 516205
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(ncnc1onc2C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1ncnc2c1c(C)no2)CCCc1nccn1C
• InChI: InChI=1S/C14H18N6O/c1-10-12-13(16-9-17-14(12)21-18-10)20(3)7-4-5-11-15-6-8-19(11)2/h6,8-9H,4-5,7H2,1-3H3
• InChIKey: QIWGZHBEMOKMSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06632668
• LogD (pH = 7.4): 0.86847955
• Log P: 1.0630119
• 摩尔折射率: 81.0237 cm^3
• 极化性: 29.76609 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 0.42
• LOG S: -3.6
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5