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

• ChemBase编号: 654199
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12nc(oc1ncnc2NC(c1cc(c(cc1)C)C)CC)C
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)Nc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H20N4O/c1-5-14(13-7-6-10(2)11(3)8-13)21-16-15-17(19-9-18-16)22-12(4)20-15/h6-9,14H,5H2,1-4H3,(H,18,19,21)
• InChIKey: HBTNQTINWBKWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6442864
• LogD (pH = 7.4): 3.6445277
• Log P: 3.6445308
• 摩尔折射率: 87.9258 cm^3
• 极化性: 32.92865 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.59
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4