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

• ChemBase编号: 572132
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(CN(c2c3c(onc3C)ncn2)C)c(onc1C)C
• Canonical SMILES: Cc1onc(c1CN(c1ncnc2c1c(C)no2)C)C
• InChI: InChI=1S/C13H15N5O2/c1-7-10(9(3)19-16-7)5-18(4)12-11-8(2)17-20-13(11)15-6-14-12/h6H,5H2,1-4H3
• InChIKey: SCYYFXKIWJQKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,3-dimethylisoxazolo[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): 1.0507416
• LogD (pH = 7.4): 1.0543956
• Log P: 1.0544424
• 摩尔折射率: 75.574 cm^3
• 极化性: 27.12795 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.01
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3