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

• ChemBase编号: 756779
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c12c(nc(nc2NCCCn2nc(nc2C)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCCn2nc(nc2C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C14H19N7O/c1-8-17-13(12-14(18-8)22-11(4)19-12)15-6-5-7-21-10(3)16-9(2)20-21/h5-7H2,1-4H3,(H,15,17,18)
• InChIKey: MDJKUDXQWYZOJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.773922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0738957
• LogD (pH = 7.4): 1.0748426
• Log P: 1.0748546
• 摩尔折射率: 95.0094 cm^3
• 极化性: 30.583775 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.47
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5