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

• ChemBase编号: 507608
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c12nc(oc1ncnc2NCCc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNc1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C16H18N4O/c1-10-4-5-11(2)13(8-10)6-7-17-15-14-16(19-9-18-15)21-12(3)20-14/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19)
• InChIKey: GWMNJJDZBIRHJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.369371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.993823
• LogD (pH = 7.4): 2.9940913
• Log P: 2.9940946
• 摩尔折射率: 83.738 cm^3
• 极化性: 31.012287 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: 3.59
• LOG S: -4.33
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4