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

• ChemBase编号: 863076
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12nc(oc1ncnc2NCCCc1c(onc1C)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2NCCCc1c(C)noc1C
• InChI: InChI=1S/C14H17N5O2/c1-8-11(9(2)21-19-8)5-4-6-15-13-12-14(17-7-16-13)20-10(3)18-12/h7H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: SUNAPGCAQLQZNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.576357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1069481
• LogD (pH = 7.4): 1.107293
• Log P: 1.1072974
• 摩尔折射率: 79.4398 cm^3
• 极化性: 28.885168 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.74
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5